1-Hexadecanaminium, N,N-dimethyl-N-(3-sulfopropyl)-

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Basic information

CAS: 108930-53-6
Standard SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O
InChIKey: TUBRCQBRKJXJEA-UHFFFAOYSA-O
Molecular formula: C21H46NO3S+
Average molar mass: 392.7 g/mol
Monoisotopic mass: 392.3198405

Names & identifiers

Preferred name: 1-Hexadecanaminium, N,N-dimethyl-N-(3-sulfopropyl)-
IUPAC: hexadecyl-dimethyl-(3-sulfopropyl)azanium

Names & synonyms

1-Hexadecanaminium, N,N-dimethyl-N-(3-sulfopropyl)-108930-53-6SCHEMBL62250DTXSID80275895N,N-Dimethyl-N-(3-sulfopropyl)hexadecan-1-aminium3-(N,N-Dimethylpalmitylammonio)propanesulfonate, 97%3-(N,N-Dimethylpalmitylammonio)propanesulfonate, >=98% (TLC)

Database identifiers

CAS: 108930-53-6
PubChem CID: 92177
DTXSID: DTXSID80275895

Properties

Computed structural properties

XLogP: 7.3
Topological polar surface area: 62.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 19
Heavy atoms: 26
Formal charge: 1
Complexity: 402

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