4-[6-methyl-3-[2-methyl-1-(3-methylsulfonylpropyl)pyridin-1-ium-4-yl]-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-9-yl]butanoic acid

C27H33N2O6S+ — CID 164974995

About 4-[6-methyl-3-[2-methyl-1-(3-methylsulfonylpropyl)pyridin-1-ium-4-yl]-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-9-yl]butanoic acid

4-[6-methyl-3-[2-methyl-1-(3-methylsulfonylpropyl)pyridin-1-ium-4-yl]-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-9-yl]butanoic acid (PubChem CID 164974995) has the molecular formula C27H33N2O6S+ and a molecular weight of 513.64 g/mol. Its IUPAC name is 4-[6-methyl-3-[2-methyl-1-(3-methylsulfonylpropyl)pyridin-1-ium-4-yl]-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-9-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[6-methyl-3-[2-methyl-1-(3-methylsulfonylpropyl)pyridin-1-ium-4-yl]-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-9-yl]butanoic acid
• PubChem CID: 164974995
• Molecular Formula: C27H33N2O6S+
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.21
• IUPAC Name: 4-[6-methyl-3-[2-methyl-1-(3-methylsulfonylpropyl)pyridin-1-ium-4-yl]-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-9-yl]butanoic acid
• SMILES: Cc1cc(-c2cc3cc4c(cc3oc2=O)N(CCCC(=O)O)CCC4C)cc[n+]1CCCS(C)(=O)=O
• InChI: InChI=1S/C27H32N2O6S/c1-18-7-11-29(9-4-6-26(30)31)24-17-25-21(15-22(18)24)16-23(27(32)35-25)20-8-12-28(19(2)14-20)10-5-13-36(3,33)34/h8,12,14-18H,4-7,9-11,13H2,1-3H3/p+1
• InChIKey: BXTQWVQXKZFDIE-UHFFFAOYSA-O
• XLogP: 3.67
• TPSA: 108.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-methyl-3-[2-methyl-1-(3-methylsulfonylpropyl)pyridin-1-ium-4-yl]-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-9-yl]butanoic acid?

The IUPAC name of 4-[6-methyl-3-[2-methyl-1-(3-methylsulfonylpropyl)pyridin-1-ium-4-yl]-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-9-yl]butanoic acid (CID 164974995) is 4-[6-methyl-3-[2-methyl-1-(3-methylsulfonylpropyl)pyridin-1-ium-4-yl]-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-9-yl]butanoic acid.

What is the SMILES notation for 4-[6-methyl-3-[2-methyl-1-(3-methylsulfonylpropyl)pyridin-1-ium-4-yl]-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-9-yl]butanoic acid?

The canonical SMILES for 4-[6-methyl-3-[2-methyl-1-(3-methylsulfonylpropyl)pyridin-1-ium-4-yl]-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-9-yl]butanoic acid is Cc1cc(-c2cc3cc4c(cc3oc2=O)N(CCCC(=O)O)CCC4C)cc[n+]1CCCS(C)(=O)=O.

What is the InChIKey of 4-[6-methyl-3-[2-methyl-1-(3-methylsulfonylpropyl)pyridin-1-ium-4-yl]-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-9-yl]butanoic acid?

The InChIKey is BXTQWVQXKZFDIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H32N2O6S/c1-18-7-11-29(9-4-6-26(30)31)24-17-25-21(15-22(18)24)16-23(27(32)35-25)20-8-12-28(19(2)14-20)10-5-13-36(3,33)34/h8,12,14-18H,4-7,9-11,13H2,1-3H3/p+1.

What are the key properties of 4-[6-methyl-3-[2-methyl-1-(3-methylsulfonylpropyl)pyridin-1-ium-4-yl]-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-9-yl]butanoic acid?

4-[6-methyl-3-[2-methyl-1-(3-methylsulfonylpropyl)pyridin-1-ium-4-yl]-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-9-yl]butanoic acid has a molecular weight of 513.64 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-methyl-3-[2-methyl-1-(3-methylsulfonylpropyl)pyridin-1-ium-4-yl]-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-9-yl]butanoic acid is sourced from PubChem (CID 164974995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).