dimethyl-[2-[(E)-16-methylheptadec-1-enyl]-3-oxidanyl-4,7-bis(oxidanylidene)oxepan-2-yl]-prop-2-enyl-azanium bromide

Systemtic Name: dimethyl-[2-[(E)-16-methylheptadec-1-enyl]-3-oxidanyl-4,7-bis(oxidanylidene)oxepan-2-yl]-prop-2-enyl-azanium bromide Openeye Name: allyl-[3-hydroxy-2-[(E)-16-methylheptadec-1-enyl]-4,7-dioxo-oxepan-2-yl]-dimethyl-ammonium bromide CAS Name: [3-hydroxy-2-[(E)-16-methylheptadec-1-enyl]-4,7-dioxo-2-oxepanyl]-dimethyl-prop-2-enylammonium bromide IUPAC Name: [3-hydroxy-2-[(E)-16-methylheptadec-1-enyl]-4,7-dioxooxepan-2-yl]-dimethyl-prop-2-enylazanium bromide Traditional Name: allyl-[3-hydroxy-4,7-diketo-2-[(E)-16-methylheptadec-1-enyl]oxepan-2-yl]-dimethyl-ammonium bromide Formula: C29H52BrNO4 MolecularWeight: 558.63148

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCCCCCCCCCCCC=CC1(C(C(=O)CCC(=O)O1)O)[N+](C)(C)CC=C.[Br-]

Isomeric SMILES

CC(C)CCCCCCCCCCCCC/C=C/C1(C(C(=O)CCC(=O)O1)O)[N+](C)(C)CC=C.[Br-]

InChI

InChI=1S/C29H52NO4.BrH/c1-6-24-30(4,5)29(28(33)26(31)21-22-27(32)34-29)23-19-17-15-13-11-9-7-8-10-12-14-16-18-20-25(2)3;/h6,19,23,25,28,33H,1,7-18,20-22,24H2,2-5H3;1H/q+1;/p-1/b23-19+;