4-[3-(1-ethyl-2,6-dimethylpyridin-1-ium-4-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid;9-ethyl-3-[2-methyl-1-(6-oxoheptyl)pyridin-1-ium-4-yl]-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-one;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-[6,8,8-trimethyl-3-[2-methyl-1-(3-methylsulfonylpropyl)pyridin-1-ium-4-yl]-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid

C111H138N8O19S2+4 — CID 164974993

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

4-[3-(1-ethyl-2,6-dimethylpyridin-1-ium-4-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid;9-ethyl-3-[2-methyl-1-(6-oxoheptyl)pyridin-1-ium-4-yl]-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-one;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-[6,8,8-trimethyl-3-[2-methyl-1-(3-methylsulfonylpropyl)pyridin-1-ium-4-yl]-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid (PubChem CID 164974993) has the molecular formula C111H138N8O19S2+4 and a molecular weight of 1952.50 g/mol. Its IUPAC name is 4-[3-(1-ethyl-2,6-dimethylpyridin-1-ium-4-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid;9-ethyl-3-[2-methyl-1-(6-oxoheptyl)pyridin-1-ium-4-yl]-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-one;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-[6,8,8-trimethyl-3-[2-methyl-1-(3-methylsulfonylpropyl)pyridin-1-ium-4-yl]-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-(1-ethyl-2,6-dimethylpyridin-1-ium-4-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid;9-ethyl-3-[2-methyl-1-(6-oxoheptyl)pyridin-1-ium-4-yl]-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-one;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-[6,8,8-trimethyl-3-[2-methyl-1-(3-methylsulfonylpropyl)pyridin-1-ium-4-yl]-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid
• PubChem CID: 164974993
• Molecular Formula: C111H138N8O19S2+4
• Molecular Weight: 1952.50 g/mol
• Exact Mass: 1950.95
• IUPAC Name: 4-[3-(1-ethyl-2,6-dimethylpyridin-1-ium-4-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid;9-ethyl-3-[2-methyl-1-(6-oxoheptyl)pyridin-1-ium-4-yl]-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-one;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-[6,8,8-trimethyl-3-[2-methyl-1-(3-methylsulfonylpropyl)pyridin-1-ium-4-yl]-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid
• SMILES: CCN1CCCc2cc3cc(-c4cc[n+](CCCCCC(C)=O)c(C)c4)c(=O)oc3cc21.CC[n+]1c(C)cc(-c2cc3cc4c(cc3oc2=O)N(CCCC(=O)O)C(C)(C)CC4C)cc1C.Cc1cc(-c2cc3cc4c(cc3oc2=O)N(CCCC(=O)O)C(C)(C)CC4C)cc[n+]1CCCS(C)(=O)=O.Cc1cc(-c2cc3cc4c(cc3oc2=O)N(CCCC(=O)O)CCC4C)cc[n+]1CCCS(C)(=O)=O
• InChI: InChI=1S/C29H36N2O6S.C28H34N2O4.C27H32N2O6S.C27H33N2O3/c1-19-18-29(3,4)31(11-6-8-27(32)33)25-17-26-22(15-23(19)25)16-24(28(34)37-26)21-9-12-30(20(2)14-21)10-7-13-38(5,35)36;1-7-29-18(3)11-20(12-19(29)4)23-14-21-13-22-17(2)16-28(5,6)30(10-8-9-26(31)32)24(22)15-25(21)34-27(23)33;1-18-7-11-29(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;1-4-28-13-8-10-22-16-23-17-24(27(31)32-26(23)18-25(22)28)21-11-14-29(19(2)15-21)12-7-5-6-9-20(3)30/h9,12,14-17,19H,6-8,10-11,13,18H2,1-5H3;11-15,17H,7-10,16H2,1-6H3;8,12,14-18H,4-7,9-11,13H2,1-3H3;11,14-18H,4-10,12-13H2,1-3H3/q;;;+1/p+3
• InChIKey: DQPBZMFZRWQHCM-UHFFFAOYSA-Q
• XLogP: 18.44
• TPSA: 346.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1952.50
LogP ≤ 5	18.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[3-(1-ethyl-2,6-dimethylpyridin-1-ium-4-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid;9-ethyl-3-[2-methyl-1-(6-oxoheptyl)pyridin-1-ium-4-yl]-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-one;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-[6,8,8-trimethyl-3-[2-methyl-1-(3-methylsulfonylpropyl)pyridin-1-ium-4-yl]-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid (CID 164974993) is 4-[3-(1-ethyl-2,6-dimethylpyridin-1-ium-4-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid;9-ethyl-3-[2-methyl-1-(6-oxoheptyl)pyridin-1-ium-4-yl]-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-one;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-[6,8,8-trimethyl-3-[2-methyl-1-(3-methylsulfonylpropyl)pyridin-1-ium-4-yl]-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid.

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

The canonical SMILES for 4-[3-(1-ethyl-2,6-dimethylpyridin-1-ium-4-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid;9-ethyl-3-[2-methyl-1-(6-oxoheptyl)pyridin-1-ium-4-yl]-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-one;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-[6,8,8-trimethyl-3-[2-methyl-1-(3-methylsulfonylpropyl)pyridin-1-ium-4-yl]-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid is CCN1CCCc2cc3cc(-c4cc[n+](CCCCCC(C)=O)c(C)c4)c(=O)oc3cc21.CC[n+]1c(C)cc(-c2cc3cc4c(cc3oc2=O)N(CCCC(=O)O)C(C)(C)CC4C)cc1C.Cc1cc(-c2cc3cc4c(cc3oc2=O)N(CCCC(=O)O)C(C)(C)CC4C)cc[n+]1CCCS(C)(=O)=O.Cc1cc(-c2cc3cc4c(cc3oc2=O)N(CCCC(=O)O)CCC4C)cc[n+]1CCCS(C)(=O)=O.

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

The InChIKey is DQPBZMFZRWQHCM-UHFFFAOYSA-Q. The full InChI is InChI=1S/C29H36N2O6S.C28H34N2O4.C27H32N2O6S.C27H33N2O3/c1-19-18-29(3,4)31(11-6-8-27(32)33)25-17-26-22(15-23(19)25)16-24(28(34)37-26)21-9-12-30(20(2)14-21)10-7-13-38(5,35)36;1-7-29-18(3)11-20(12-19(29)4)23-14-21-13-22-17(2)16-28(5,6)30(10-8-9-26(31)32)24(22)15-25(21)34-27(23)33;1-18-7-11-29(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;1-4-28-13-8-10-22-16-23-17-24(27(31)32-26(23)18-25(22)28)21-11-14-29(19(2)15-21)12-7-5-6-9-20(3)30/h9,12,14-17,19H,6-8,10-11,13,18H2,1-5H3;11-15,17H,7-10,16H2,1-6H3;8,12,14-18H,4-7,9-11,13H2,1-3H3;11,14-18H,4-10,12-13H2,1-3H3/q;;;+1/p+3.

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

4-[3-(1-ethyl-2,6-dimethylpyridin-1-ium-4-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid;9-ethyl-3-[2-methyl-1-(6-oxoheptyl)pyridin-1-ium-4-yl]-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-one;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-[6,8,8-trimethyl-3-[2-methyl-1-(3-methylsulfonylpropyl)pyridin-1-ium-4-yl]-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid has a molecular weight of 1952.50 g/mol, XLogP of 18.44, 32 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(1-ethyl-2,6-dimethylpyridin-1-ium-4-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid;9-ethyl-3-[2-methyl-1-(6-oxoheptyl)pyridin-1-ium-4-yl]-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-one;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-[6,8,8-trimethyl-3-[2-methyl-1-(3-methylsulfonylpropyl)pyridin-1-ium-4-yl]-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid is sourced from PubChem (CID 164974993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).