6-chloranyl-4-methyl-7-oxidanyl-3-(phenylmethyl)-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one

Systemtic Name: 6-chloranyl-4-methyl-7-oxidanyl-3-(phenylmethyl)-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one Openeye Name: 3-benzyl-6-chloro-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one CAS Name: 6-chloro-7-hydroxy-4-methyl-3-(phenylmethyl)-8-(1-piperidin-1-iumylmethyl)-1-benzopyran-2-one IUPAC Name: 3-benzyl-6-chloro-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one Traditional Name: 3-benzyl-6-chloro-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)coumarin Formula: C23H25ClNO3+ MolecularWeight: 398.9025

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)OC2=C(C(=C(C=C12)Cl)O)C[NH+]3CCCCC3)CC4=CC=CC=C4

Isomeric SMILES

CC1=C(C(=O)OC2=C(C(=C(C=C12)Cl)O)C[NH+]3CCCCC3)CC4=CC=CC=C4

InChI

InChI=1S/C23H24ClNO3/c1-15-17-13-20(24)21(26)19(14-25-10-6-3-7-11-25)22(17)28-23(27)18(15)12-16-8-4-2-5-9-16/h2,4-5,8-9,13,26H,3,6-7,10-12,14H2,1H3/p+1