[4-[(2R)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]-3-methoxy-phenyl]methyl-prop-2-enyl-prop-2-ynyl-azanium

Systemtic Name: [4-[(2R)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]-3-methoxy-phenyl]methyl-prop-2-enyl-prop-2-ynyl-azanium Openeye Name: allyl-[[4-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]-3-methoxy-phenyl]methyl]-prop-2-ynyl-ammonium CAS Name: [4-[(2R)-3-(1-azepan-1-iumyl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl-prop-2-enyl-prop-2-ynylammonium IUPAC Name: [4-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl-prop-2-enyl-prop-2-ynylazanium Traditional Name: allyl-[4-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]-3-methoxy-benzyl]-propargyl-ammonium Formula: C23H36N2O3+2 MolecularWeight: 388.54354

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C[NH+](CC=C)CC#C)OCC(C[NH+]2CCCCCC2)O

Isomeric SMILES

COC1=C(C=CC(=C1)C[NH+](CC=C)CC#C)OC[C@@H](C[NH+]2CCCCCC2)O

InChI

InChI=1S/C23H34N2O3/c1-4-12-24(13-5-2)17-20-10-11-22(23(16-20)27-3)28-19-21(26)18-25-14-8-6-7-9-15-25/h1,5,10-11,16,21,26H,2,6-9,12-15,17-19H2,3H3/p+2/t21-/m1/s1