4-(azepan-1-ium-1-ylmethyl)-7-methyl-6-propan-2-yl-chromen-2-one

Systemtic Name: 4-(azepan-1-ium-1-ylmethyl)-7-methyl-6-propan-2-yl-chromen-2-one Openeye Name: 4-(azepan-1-ium-1-ylmethyl)-6-isopropyl-7-methyl-chromen-2-one CAS Name: 4-(1-azepan-1-iumylmethyl)-7-methyl-6-propan-2-yl-1-benzopyran-2-one IUPAC Name: 4-(azepan-1-ium-1-ylmethyl)-7-methyl-6-propan-2-ylchromen-2-one Traditional Name: 4-(azepan-1-ium-1-ylmethyl)-6-isopropyl-7-methyl-coumarin Formula: C20H28NO2+ MolecularWeight: 314.44182

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C2C(=CC(=O)OC2=C1)C[NH+]3CCCCCC3)C(C)C

Isomeric SMILES

CC1=C(C=C2C(=CC(=O)OC2=C1)C[NH+]3CCCCCC3)C(C)C

InChI

InChI=1S/C20H27NO2/c1-14(2)17-12-18-16(13-21-8-6-4-5-7-9-21)11-20(22)23-19(18)10-15(17)3/h10-12,14H,4-9,13H2,1-3H3/p+1