4-butyl-6-chloranyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-oxidanylidene-chromen-7-olate

Systemtic Name: 4-butyl-6-chloranyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-oxidanylidene-chromen-7-olate Openeye Name: 4-butyl-6-chloro-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-chromen-7-olate CAS Name: 4-butyl-6-chloro-8-[[(3S)-3-methyl-1-piperidin-1-iumyl]methyl]-2-oxo-1-benzopyran-7-olate IUPAC Name: 4-butyl-6-chloro-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-oxochromen-7-olate Traditional Name: 4-butyl-6-chloro-2-keto-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-7-olate Formula: C20H26ClNO3 MolecularWeight: 363.87834

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC(=O)OC2=C(C(=C(C=C12)Cl)[O-])C[NH+]3CCCC(C3)C

Isomeric SMILES

CCCCC1=CC(=O)OC2=C(C(=C(C=C12)Cl)[O-])C[NH+]3CCC[C@@H](C3)C

InChI

InChI=1S/C20H26ClNO3/c1-3-4-7-14-9-18(23)25-20-15(14)10-17(21)19(24)16(20)12-22-8-5-6-13(2)11-22/h9-10,13,24H,3-8,11-12H2,1-2H3/t13-/m0/s1