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1H-Indole-6-carboximidamide,3-amino-2-[4-(aminoiminomethyl)phenyl]-, trihydrochloride structure
1H-Indole-6-carboximidamide,3-amino-2-[4-(aminoiminomethyl)phenyl]-, trihydrochloride structure

1H-Indole-6-carboximidamide,3-amino-2-[4-(aminoiminomethyl)phenyl]-, trihydrochloride

CAS No.:1264-72-8
Molecular Weight:1267.53898
1. Names and Identifiers
1.1 Name
1H-Indole-6-carboximidamide,3-amino-2-[4-(aminoiminomethyl)phenyl]-, trihydrochloride
1.2 CAS No.
1264-72-8
1.3 CID
73090
1.4 Molecular Formula
C26H22N6O (isomer)
1.5 Inchi
InChI=1S/C53H100N16O13.H2O4S/c1-9-30(6)12-10-11-13-41(72)60-33(14-20-54)48(77)69-43(32(8)71)53(82)65-36(17-23-57)45(74)64-38-19-25-59-52(81)42(31(7)70)68-49(78)37(18-24-58)62-44(73)34(15-21-55)63-50(79)39(26-28(2)3)67-51(80)40(27-29(4)5)66-46(75)35(16-22-56)61-47(38)76;1-5(2,3)4/h28-40,42-43,70-71H,9-27,54-58H2,1-8H3,(H,59,81)(H,60,72)(H,61,76)(H,62,73)(H,63,79)(H,64,74)(H,65,82)(H,66,75)(H,67,80)(H,68,78)(H,69,77);(H2,1,2,3,4)/t30?,31-,32-,33+,34+,35+,36+,37+,38+,39+,40-,42+,43+;/m1./s1
1.6 InChkey
ZJIWRHLZXQPFAD-LRYSGCCDSA-N
1.7 Canonical Smiles
CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC(C)C)CC(C)C)CCN)CCN)C(C)O.OS(=O)(=O)O
1.8 Isomers Smiles
CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC(C)C)CC(C)C)CCN)CCN)[C@@H](C)O.OS(=O)(=O)O
2. Properties
3.1 Melting point
200-220℃
3.1 Refractive index
1.575
3.1 Vapour pressure
0mmHg at 25°C
3.1 Precise Quality
1252.72000
3.1 PSA
573.64000
3.1 logP
1.96320
3. Safety and Handling
4.1 Symbol
GHS06;
4.1 Signal Word
DANGER
4.1 Risk Statements
R25
4.1 Safety Statements
S45
4.1 Packing Group
III
4.1 Hazard Class
6.1(b)
4.1 Hazard Declaration
H301
4.1 RIDADR
UN 2811
4.1 Caution Statement
Missing Phrase - N15.00950417
4.1 WGK Germany
3
4.1 RTECS
TR1500000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:1267.53898g/mol
  • Molecular Formula:C26H22N6O
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:1266.73295702
  • Monoisotopic Mass:1266.73295702
  • Complexity:2150
  • Rotatable Bond Count:29
  • Hydrogen Bond Donor Count:20
  • Hydrogen Bond Acceptor Count:22
  • Topological Polar Surface Area:574
  • Heavy Atom Count:87
  • Defined Atom Stereocenter Count:12
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
6. Question & Answer
  • Colistin sulfate is a polypeptide antibiotic which inhibits gram-negative bacteria by binding to lipopolysaccharides and phospholipids in the outer cell membrane of gram-negative bacteria. Chemically, colistin is a polypeptide, reported by Suzukiet al. whose major component is colistin A. They prop...
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