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

Systemtic Name: 8-(azepan-1-ium-1-ylmethyl)-3-(3-methoxyphenoxy)-2-methyl-4-oxidanyl-5,6,8,8a-tetrahydrochromen-7-one Openeye Name: 8-(azepan-1-ium-1-ylmethyl)-4-hydroxy-3-(3-methoxyphenoxy)-2-methyl-5,6,8,8a-tetrahydrochromen-7-one CAS Name: 8-(1-azepan-1-iumylmethyl)-4-hydroxy-3-(3-methoxyphenoxy)-2-methyl-5,6,8,8a-tetrahydro-1-benzopyran-7-one IUPAC Name: 8-(azepan-1-ium-1-ylmethyl)-4-hydroxy-3-(3-methoxyphenoxy)-2-methyl-5,6,8,8a-tetrahydrochromen-7-one Traditional Name: 8-(azepan-1-ium-1-ylmethyl)-4-hydroxy-3-(3-methoxyphenoxy)-2-methyl-5,6,8,8a-tetrahydrochromen-7-one Formula: C24H32NO5+ MolecularWeight: 414.51458

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C2CCC(=O)C(C2O1)C[NH+]3CCCCCC3)O)OC4=CC(=CC=C4)OC

Isomeric SMILES

CC1=C(C(=C2CCC(=O)C(C2O1)C[NH+]3CCCCCC3)O)OC4=CC(=CC=C4)OC

InChI

InChI=1S/C24H31NO5/c1-16-23(30-18-9-7-8-17(14-18)28-2)22(27)19-10-11-21(26)20(24(19)29-16)15-25-12-5-3-4-6-13-25/h7-9,14,20,24,27H,3-6,10-13,15H2,1-2H3/p+1