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

Systemtic Name: 6-chloranyl-4-methyl-2-oxidanylidene-3-(phenylmethyl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-7-olate Openeye Name: 3-benzyl-6-chloro-4-methyl-2-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-7-olate CAS Name: 6-chloro-4-methyl-2-oxo-3-(phenylmethyl)-8-(1-pyrrolidin-1-iumylmethyl)-1-benzopyran-7-olate IUPAC Name: 3-benzyl-6-chloro-4-methyl-2-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-7-olate Traditional Name: 3-benzyl-6-chloro-2-keto-4-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-7-olate Formula: C22H22ClNO3 MolecularWeight: 383.86798

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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