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

Systemtic Name: 6-chloranyl-3-hexyl-4-methyl-7-oxidanyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one Openeye Name: 6-chloro-3-hexyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one CAS Name: 6-chloro-3-hexyl-7-hydroxy-4-methyl-8-(1-piperidin-1-iumylmethyl)-1-benzopyran-2-one IUPAC Name: 6-chloro-3-hexyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one Traditional Name: 6-chloro-3-hexyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)coumarin Formula: C22H31ClNO3+ MolecularWeight: 392.93944

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=C(C2=CC(=C(C(=C2OC1=O)C[NH+]3CCCCC3)O)Cl)C

Isomeric SMILES

CCCCCCC1=C(C2=CC(=C(C(=C2OC1=O)C[NH+]3CCCCC3)O)Cl)C

InChI

InChI=1S/C22H30ClNO3/c1-3-4-5-7-10-16-15(2)17-13-19(23)20(25)18(21(17)27-22(16)26)14-24-11-8-6-9-12-24/h13,25H,3-12,14H2,1-2H3/p+1