8-(azepan-1-ium-1-ylmethyl)-3-(4-methoxyphenyl)-2-methyl-4-oxidanyl-5,6,8,8a-tetrahydrochromen-7-one

Systemtic Name: 8-(azepan-1-ium-1-ylmethyl)-3-(4-methoxyphenyl)-2-methyl-4-oxidanyl-5,6,8,8a-tetrahydrochromen-7-one Openeye Name: 8-(azepan-1-ium-1-ylmethyl)-4-hydroxy-3-(4-methoxyphenyl)-2-methyl-5,6,8,8a-tetrahydrochromen-7-one CAS Name: 8-(1-azepan-1-iumylmethyl)-4-hydroxy-3-(4-methoxyphenyl)-2-methyl-5,6,8,8a-tetrahydro-1-benzopyran-7-one IUPAC Name: 8-(azepan-1-ium-1-ylmethyl)-4-hydroxy-3-(4-methoxyphenyl)-2-methyl-5,6,8,8a-tetrahydrochromen-7-one Traditional Name: 8-(azepan-1-ium-1-ylmethyl)-4-hydroxy-3-(4-methoxyphenyl)-2-methyl-5,6,8,8a-tetrahydrochromen-7-one Formula: C24H32NO4+ MolecularWeight: 398.51518

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C2CCC(=O)C(C2O1)C[NH+]3CCCCCC3)O)C4=CC=C(C=C4)OC

Isomeric SMILES

CC1=C(C(=C2CCC(=O)C(C2O1)C[NH+]3CCCCCC3)O)C4=CC=C(C=C4)OC

InChI

InChI=1S/C24H31NO4/c1-16-22(17-7-9-18(28-2)10-8-17)23(27)19-11-12-21(26)20(24(19)29-16)15-25-13-5-3-4-6-14-25/h7-10,20,24,27H,3-6,11-15H2,1-2H3/p+1