1-[[4-(3-methyl-3-oxidanyl-but-1-ynyl)phenyl]methyl]-4-(2-phenoxyethyl)-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[[4-(3-methyl-3-oxidanyl-but-1-ynyl)phenyl]methyl]-4-(2-phenoxyethyl)-1,4-diazepan-1-ium-5-one Openeye Name: 1-[[4-(3-hydroxy-3-methyl-but-1-ynyl)phenyl]methyl]-4-(2-phenoxyethyl)-1,4-diazepan-1-ium-5-one CAS Name: 1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-4-(2-phenoxyethyl)-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-4-(2-phenoxyethyl)-1,4-diazepan-1-ium-5-one Traditional Name: 1-[4-(3-hydroxy-3-methyl-but-1-ynyl)benzyl]-4-(2-phenoxyethyl)-1,4-diazepan-1-ium-5-one Formula: C25H31N2O3+ MolecularWeight: 407.52524

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C#CC1=CC=C(C=C1)C[NH+]2CCC(=O)N(CC2)CCOC3=CC=CC=C3)O

Isomeric SMILES

CC(C)(C#CC1=CC=C(C=C1)C[NH+]2CCC(=O)N(CC2)CCOC3=CC=CC=C3)O

InChI

InChI=1S/C25H30N2O3/c1-25(2,29)14-12-21-8-10-22(11-9-21)20-26-15-13-24(28)27(17-16-26)18-19-30-23-6-4-3-5-7-23/h3-11,29H,13,15-20H2,1-2H3/p+1