2-Heptadecyl-1-methyl-1-[2-(octadecanoylamino)ethyl]-4,5-dihydro-1h-imidazol-1-ium

HCID 61625

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Basic information

CAS: 47857-32-9
Standard SMILES: CCCCCCCCCCCCCCCCCC(=O)NCC[N+]1(C)CCN=C1CCCCCCCCCCCCCCCCC
InChIKey: AOTKZOKIEYQRQM-UHFFFAOYSA-O
Molecular formula: C41H82N3O+
Average molar mass: 633.1 g/mol
Monoisotopic mass: 632.64578925

Names & identifiers

Preferred name: 2-Heptadecyl-1-methyl-1-[2-(octadecanoylamino)ethyl]-4,5-dihydro-1h-imidazol-1-ium
IUPAC: N-[2-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanamide

Names & synonyms

2-heptadecyl-1-methyl-1-[2-(octadecanoylamino)ethyl]-4,5-dihydro-1h-imidazol-1-iumSCHEMBL1702056DTXSID2086440947857-32-92-Heptadecyl-1-methyl-1-(2-octadecanamidoethyl)-4,5-dihydro-1H-imidazol-1-ium

Database identifiers

CAS: 47857-32-9
PubChem CID: 61625
DTXSID: DTXSID20864409
Nikkaji: J312.486J

Properties

Computed structural properties

XLogP: 15.9
Topological polar surface area: 41.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 35
Heavy atoms: 45
Formal charge: 1
Complexity: 678

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