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

Systemtic Name: [4-[(2S)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]-3-methoxy-phenyl]methyl-(2-pyridin-3-yloxyethyl)azanium Openeye Name: [4-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]-3-methoxy-phenyl]methyl-[2-(3-pyridyloxy)ethyl]ammonium CAS Name: [4-[(2S)-3-(1-azepan-1-iumyl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl-[2-(3-pyridinyloxy)ethyl]ammonium IUPAC Name: [4-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl-(2-pyridin-3-yloxyethyl)azanium Traditional Name: [4-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]-3-methoxy-benzyl]-[2-(3-pyridyloxy)ethyl]ammonium Formula: C24H37N3O4+2 MolecularWeight: 431.56828

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C[NH2+]CCOC2=CN=CC=C2)OCC(C[NH+]3CCCCCC3)O

Isomeric SMILES

COC1=C(C=CC(=C1)C[NH2+]CCOC2=CN=CC=C2)OC[C@H](C[NH+]3CCCCCC3)O

InChI

InChI=1S/C24H35N3O4/c1-29-24-15-20(16-26-11-14-30-22-7-6-10-25-17-22)8-9-23(24)31-19-21(28)18-27-12-4-2-3-5-13-27/h6-10,15,17,21,26,28H,2-5,11-14,16,18-19H2,1H3/p+2/t21-/m0/s1