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4-Dimethylamino-benzamidine dihydrochloride structure
4-Dimethylamino-benzamidine dihydrochloride structure

4-Dimethylamino-benzamidine dihydrochloride

Iupac Name:(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CAS No.: 85006-82-2
Molecular Weight:1570.84
Modify Date.: 2022-02-11 15:15
1. Names and Identifiers
1.1 Name
4-Dimethylamino-benzamidine dihydrochloride
1.2 CAS No.
85006-82-2
1.3 CID
25075991
1.4 Molecular Formula
C15H16O2 (isomer)
1.5 Inchi
InChI=1S/C74H115N21O17/c1-40(2)34-53(91-68(107)54(36-44-18-10-8-11-19-44)86-58(100)39-84-57(99)38-85-62(101)48(76)35-46-25-27-47(97)28-26-46)67(106)89-51(24-17-33-83-74(80)81)63(102)87-50(23-16-32-82-73(78)79)64(103)90-52(29-30-56(77)98)65(104)92-55(37-45-20-12-9-13-21-45)69(108)88-49(22-14-15-31-75)66(105)93-59(41(3)4)70(109)94-60(42(5)6)71(110)95-61(43(7)96)72(111)112/h8-13,18-21,25-28,40-43,48-55,59-61,96-97H,14-17,22-24,29-39,75-76H2,1-7H3,(H2,77,98)(H,84,99)(H,85,101)(H,86,100)(H,87,102)(H,88,108)(H,89,106)(H,90,103)(H,91,107)(H,92,104)(H,93,105)(H,94,109)(H,95,110)(H,111,112)(H4,78,79,82)(H4,80,81,83)/t43-,48+,49+,50+,51+,52+,53+,54+,55+,59+,60+,61+/m1/s1
1.6 InChkey
AGTSSZRZBSNTGQ-ITZCFHCWSA-N
1.7 Canonical Smiles
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N
1.8 Isomers Smiles
C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)N)O
2. Properties
3.1 Density
1.108±0.06 g/cm3(Predicted)
3. Safety and Handling
4.1 Safety Statements
safetyDesc
4.1 WGK Germany
3
4. Computational chemical data
  • Molecular Weight: 1570.84g/mol
  • Molecular Formula: C15H16O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: _3.6
  • Exact Mass: 1569.87798128
  • Monoisotopic Mass: 1569.87798128
  • Complexity: 3110
  • Rotatable Bond Count: 51
  • Hydrogen Bond Donor Count: 22
  • Hydrogen Bond Acceptor Count: 21
  • Topological Polar Surface Area: 651
  • Heavy Atom Count: 112
  • Defined Atom Stereocenter Count: 12
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
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