[4-[(2S)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]-3-methoxy-phenyl]methyl-methyl-(2-methylprop-2-enyl)azanium

Systemtic Name: [4-[(2S)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]-3-methoxy-phenyl]methyl-methyl-(2-methylprop-2-enyl)azanium Openeye Name: [4-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]-3-methoxy-phenyl]methyl-methyl-(2-methylallyl)ammonium CAS Name: [4-[(2S)-3-(1-azepan-1-iumyl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl-methyl-(2-methylprop-2-enyl)ammonium IUPAC Name: [4-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl-methyl-(2-methylprop-2-enyl)azanium Traditional Name: [4-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]-3-methoxy-benzyl]-methyl-(2-methylallyl)ammonium Formula: C22H38N2O3+2 MolecularWeight: 378.54872

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Descriptors Computed from Structure

Canonical SMILES:

CC(=C)C[NH+](C)CC1=CC(=C(C=C1)OCC(C[NH+]2CCCCCC2)O)OC

Isomeric SMILES

CC(=C)C[NH+](C)CC1=CC(=C(C=C1)OC[C@H](C[NH+]2CCCCCC2)O)OC

InChI

InChI=1S/C22H36N2O3/c1-18(2)14-23(3)15-19-9-10-21(22(13-19)26-4)27-17-20(25)16-24-11-7-5-6-8-12-24/h9-10,13,20,25H,1,5-8,11-12,14-17H2,2-4H3/p+2/t20-/m0/s1