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Home> Encyclopedia >   /  Hormones and synthetic substitutes  /  Pharmaceutical  /  Pharmaceutical Intermediates  /  Others  /  Organic Intermediate
1-Docosanaminium,N-(carboxymethyl)-N,N-dimethyl-, inner salt structure
1-Docosanaminium,N-(carboxymethyl)-N,N-dimethyl-, inner salt structure

1-Docosanaminium,N-(carboxymethyl)-N,N-dimethyl-, inner salt

Iupac Name:[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,
16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CAS No.:57-85-2
Molecular Weight:344.48768
1. Names and Identifiers
1.1 Name
1-Docosanaminium,N-(carboxymethyl)-N,N-dimethyl-, inner salt
1.2 Synonyms

(carboxylatomethyl)docosyldimethylammonium 1-Docosanaminium,N-(carboxymethyl)-N,N-dimethyl-, hydroxide, inner salt 1-Docosanaminium,N-(carboxymethyl)-N,N-dimethyl-, inner salt 2-[docosyl(dimethyl)azaniumyl]acetate 26920-62-7 385A69N40W Ammonium,(carboxymethyl)docosyldimethyl-, hydroxide, inner salt (8CI) Behenyl betaine CTK4F8743 DTXSID20181421 EINECS 248-108-9 Incronam B 40 Q27256745 UNII-385A69N40W

1.3 CAS No.
57-85-2
1.4 CID
5995
1.5 EINECS(EC#)
251-374-9
1.6 Molecular Formula
C7H12O (isomer)
1.7 Inchi
InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-/m0/s1
1.8 InChkey
PDMMFKSKQVNJMI-BLQWBTBKSA-N
1.9 Canonical Smiles
CCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
1.10 Isomers Smiles
CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
2. 3D Conformer
3. Properties
3.1 Density
0.879
3.2 Melting Point
118℃
3.3 Boiling Point
391.2°Cat760mmHg
3.4 Refractive Index
1.537
3.5 Flash Point
°C
4. Safety and Handling
4.1 Risk Statements
R45
4.2 Safety Statements
S45;S53;S36;S37
4.3 Transport
5kgs
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Carcinogenicity, Category 1B

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H350 May cause cancer

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:344.48768g/mol
  • Molecular Formula:C7H12O
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:344.23514488
  • Monoisotopic Mass:344.23514488
  • Complexity:621
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:43.4
  • Heavy Atom Count:25
  • Defined Atom Stereocenter Count:6
  • 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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