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

Systemtic Name: 4-butyl-6-chloranyl-7-oxidanyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one Openeye Name: 4-butyl-6-chloro-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one CAS Name: 4-butyl-6-chloro-7-hydroxy-8-(1-pyrrolidin-1-iumylmethyl)-1-benzopyran-2-one IUPAC Name: 4-butyl-6-chloro-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one Traditional Name: 4-butyl-6-chloro-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)coumarin Formula: C18H23ClNO3+ MolecularWeight: 336.83312

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC(=O)OC2=C(C(=C(C=C12)Cl)O)C[NH+]3CCCC3

Isomeric SMILES

CCCCC1=CC(=O)OC2=C(C(=C(C=C12)Cl)O)C[NH+]3CCCC3

InChI

InChI=1S/C18H22ClNO3/c1-2-3-6-12-9-16(21)23-18-13(12)10-15(19)17(22)14(18)11-20-7-4-5-8-20/h9-10,22H,2-8,11H2,1H3/p+1