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

Systemtic Name: 6-chloranyl-4-methyl-7-oxidanyl-3-(phenylmethyl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one Openeye Name: 3-benzyl-6-chloro-7-hydroxy-4-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one CAS Name: 6-chloro-7-hydroxy-4-methyl-3-(phenylmethyl)-8-(1-pyrrolidin-1-iumylmethyl)-1-benzopyran-2-one IUPAC Name: 3-benzyl-6-chloro-7-hydroxy-4-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one Traditional Name: 3-benzyl-6-chloro-7-hydroxy-4-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)coumarin Formula: C22H23ClNO3+ MolecularWeight: 384.87592

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)OC2=C(C(=C(C=C12)Cl)O)C[NH+]3CCCC3)CC4=CC=CC=C4

Isomeric SMILES

CC1=C(C(=O)OC2=C(C(=C(C=C12)Cl)O)C[NH+]3CCCC3)CC4=CC=CC=C4

InChI

InChI=1S/C22H22ClNO3/c1-14-16-12-19(23)20(25)18(13-24-9-5-6-10-24)21(16)27-22(26)17(14)11-15-7-3-2-4-8-15/h2-4,7-8,12,25H,5-6,9-11,13H2,1H3/p+1