1-Hexanol, 6-((3-hydroxypropyl)amino)-, diethanesulfonate (ester), hydrochloride

HCID 43698

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Basic information

CAS: 61556-96-5
Standard SMILES: CCS(=O)(=O)OCCCCCC[NH2+]CCCOS(=O)(=O)CC.[Cl-]
InChIKey: XNEVMEXMONCMFW-UHFFFAOYSA-N
Molecular formula: C13H30ClNO6S2
Average molar mass: 396 g/mol
Monoisotopic mass: 395.1203077

Names & identifiers

Preferred name: 1-Hexanol, 6-((3-hydroxypropyl)amino)-, diethanesulfonate (ester), hydrochloride
IUPAC: 6-ethylsulfonyloxyhexyl(3-ethylsulfonyloxypropyl)azanium chloride

Names & synonyms

6-((3-Hydroxypropyl)amino)-1-hexanol diethanesulfonate hydrochloride1-HEXANOL, 6-((3-HYDROXYPROPYL)AMINO)-, DIETHANESULFONATE (ester), HYDROCHLORIDE61556-96-5RefChem:230725

Database identifiers

CAS: 61556-96-5
PubChem CID: 43698

Properties

Computed structural properties

Topological polar surface area: 120 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 15
Heavy atoms: 23
Formal charge: 0
Complexity: 450

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