4-[[4-[(2R)-3-(azocan-1-ium-1-yl)-2-oxidanyl-propoxy]-3-methoxy-phenyl]methyl]-1,4-diazepan-4-ium-1-carbaldehyde

Systemtic Name: 4-[[4-[(2R)-3-(azocan-1-ium-1-yl)-2-oxidanyl-propoxy]-3-methoxy-phenyl]methyl]-1,4-diazepan-4-ium-1-carbaldehyde Openeye Name: 4-[[4-[(2R)-3-(azocan-1-ium-1-yl)-2-hydroxy-propoxy]-3-methoxy-phenyl]methyl]-1,4-diazepan-4-ium-1-carbaldehyde CAS Name: 4-[[4-[(2R)-3-(1-azocan-1-iumyl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]-1,4-diazepan-4-ium-1-carboxaldehyde IUPAC Name: 4-[[4-[(2R)-3-(azocan-1-ium-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]-1,4-diazepan-4-ium-1-carbaldehyde Traditional Name: 4-[4-[(2R)-3-(azocan-1-ium-1-yl)-2-hydroxy-propoxy]-3-methoxy-benzyl]-1,4-diazepan-4-ium-1-carbaldehyde Formula: C24H41N3O4+2 MolecularWeight: 435.60004

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C[NH+]2CCCN(CC2)C=O)OCC(C[NH+]3CCCCCCC3)O

Isomeric SMILES

COC1=C(C=CC(=C1)C[NH+]2CCCN(CC2)C=O)OC[C@@H](C[NH+]3CCCCCCC3)O

InChI

InChI=1S/C24H39N3O4/c1-30-24-16-21(17-26-12-7-13-27(20-28)15-14-26)8-9-23(24)31-19-22(29)18-25-10-5-3-2-4-6-11-25/h8-9,16,20,22,29H,2-7,10-15,17-19H2,1H3/p+2/t22-/m1/s1