1-[3-[(E)-octadec-3-en-2-yl]-4,5-dihydro-1H-imidazol-3-ium-2-yl]ethanamine; phenylmethanesulfonate

Systemtic Name: 1-[3-[(E)-octadec-3-en-2-yl]-4,5-dihydro-1H-imidazol-3-ium-2-yl]ethanamine; phenylmethanesulfonate Openeye Name: 1-[3-[(E)-1-methylheptadec-2-enyl]-4,5-dihydro-1H-imidazol-3-ium-2-yl]ethanamine; phenylmethanesulfonate CAS Name: 1-[3-[(E)-octadec-3-en-2-yl]-4,5-dihydro-1H-imidazol-3-ium-2-yl]ethanamine; phenylmethanesulfonate IUPAC Name: 1-[3-[(E)-octadec-3-en-2-yl]-4,5-dihydro-1H-imidazol-3-ium-2-yl]ethanamine; phenylmethanesulfonate Traditional Name: 1-[1-[(E)-1-methylheptadec-2-enyl]-2-imidazolin-1-ium-2-yl]ethylamine; phenylmethanesulfonate Formula: C30H53N3O3S MolecularWeight: 535.82512

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCC=CC(C)[N+]1=C(NCC1)C(C)N.C1=CC=C(C=C1)CS(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCC/C=C/C(C)[N+]1=C(NCC1)C(C)N.C1=CC=C(C=C1)CS(=O)(=O)[O-]

InChI

InChI=1S/C23H45N3.C7H8O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(2)26-20-19-25-23(26)22(3)24;8-11(9,10)6-7-4-2-1-3-5-7/h17-18,21-22H,4-16,19-20,24H2,1-3H3;1-5H,6H2,(H,8,9,10)/b18-17+;