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

Systemtic Name: 8-(azepan-1-ium-1-ylmethyl)-3-(3,4-dimethoxyphenyl)-2-methyl-4-oxidanyl-5,6,8,8a-tetrahydrochromen-7-one Openeye Name: 8-(azepan-1-ium-1-ylmethyl)-3-(3,4-dimethoxyphenyl)-4-hydroxy-2-methyl-5,6,8,8a-tetrahydrochromen-7-one CAS Name: 8-(1-azepan-1-iumylmethyl)-3-(3,4-dimethoxyphenyl)-4-hydroxy-2-methyl-5,6,8,8a-tetrahydro-1-benzopyran-7-one IUPAC Name: 8-(azepan-1-ium-1-ylmethyl)-3-(3,4-dimethoxyphenyl)-4-hydroxy-2-methyl-5,6,8,8a-tetrahydrochromen-7-one Traditional Name: 8-(azepan-1-ium-1-ylmethyl)-3-(3,4-dimethoxyphenyl)-4-hydroxy-2-methyl-5,6,8,8a-tetrahydrochromen-7-one Formula: C25H34NO5+ MolecularWeight: 428.54116

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)OC

Isomeric SMILES

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

InChI

InChI=1S/C25H33NO5/c1-16-23(17-8-11-21(29-2)22(14-17)30-3)24(28)18-9-10-20(27)19(25(18)31-16)15-26-12-6-4-5-7-13-26/h8,11,14,19,25,28H,4-7,9-10,12-13,15H2,1-3H3/p+1