[4-[(2S)-3-(azocan-1-ium-1-yl)-2-oxidanyl-propoxy]-3-methoxy-phenyl]methyl-(2-oxidanyl-2-prop-2-enyl-pent-4-enyl)azanium

Systemtic Name: [4-[(2S)-3-(azocan-1-ium-1-yl)-2-oxidanyl-propoxy]-3-methoxy-phenyl]methyl-(2-oxidanyl-2-prop-2-enyl-pent-4-enyl)azanium Openeye Name: (2-allyl-2-hydroxy-pent-4-enyl)-[[4-[(2S)-3-(azocan-1-ium-1-yl)-2-hydroxy-propoxy]-3-methoxy-phenyl]methyl]ammonium CAS Name: [4-[(2S)-3-(1-azocan-1-iumyl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl-(2-hydroxy-2-prop-2-enylpent-4-enyl)ammonium IUPAC Name: [4-[(2S)-3-(azocan-1-ium-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl-(2-hydroxy-2-prop-2-enylpent-4-enyl)azanium Traditional Name: (2-allyl-2-hydroxy-pent-4-enyl)-[4-[(2S)-3-(azocan-1-ium-1-yl)-2-hydroxy-propoxy]-3-methoxy-benzyl]ammonium Formula: C26H44N2O4+2 MolecularWeight: 448.63856

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C[NH2+]CC(CC=C)(CC=C)O)OCC(C[NH+]2CCCCCCC2)O

Isomeric SMILES

COC1=C(C=CC(=C1)C[NH2+]CC(CC=C)(CC=C)O)OC[C@H](C[NH+]2CCCCCCC2)O

InChI

InChI=1S/C26H42N2O4/c1-4-13-26(30,14-5-2)21-27-18-22-11-12-24(25(17-22)31-3)32-20-23(29)19-28-15-9-7-6-8-10-16-28/h4-5,11-12,17,23,27,29-30H,1-2,6-10,13-16,18-21H2,3H3/p+2/t23-/m0/s1