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

Systemtic Name: [4-[(2S)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]-3-methoxy-phenyl]methyl-(2-imidazol-1-ylethyl)azanium Openeye Name: [4-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]-3-methoxy-phenyl]methyl-(2-imidazol-1-ylethyl)ammonium CAS Name: [4-[(2S)-3-(1-azepan-1-iumyl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl-[2-(1-imidazolyl)ethyl]ammonium IUPAC Name: [4-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl-(2-imidazol-1-ylethyl)azanium Traditional Name: [4-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]-3-methoxy-benzyl]-(2-imidazol-1-ylethyl)ammonium Formula: C22H36N4O3+2 MolecularWeight: 404.54624

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C[NH2+]CCN2C=CN=C2)OCC(C[NH+]3CCCCCC3)O

Isomeric SMILES

COC1=C(C=CC(=C1)C[NH2+]CCN2C=CN=C2)OC[C@H](C[NH+]3CCCCCC3)O

InChI

InChI=1S/C22H34N4O3/c1-28-22-14-19(15-23-8-12-26-13-9-24-18-26)6-7-21(22)29-17-20(27)16-25-10-4-2-3-5-11-25/h6-7,9,13-14,18,20,23,27H,2-5,8,10-12,15-17H2,1H3/p+2/t20-/m0/s1