4-[6,8,8-trimethyl-2-oxo-3-(2-propan-2-yl-1-propylpyridin-1-ium-4-yl)-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid

C30H39N2O4+ — CID 164531724

About 4-[6,8,8-trimethyl-2-oxo-3-(2-propan-2-yl-1-propylpyridin-1-ium-4-yl)-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid

4-[6,8,8-trimethyl-2-oxo-3-(2-propan-2-yl-1-propylpyridin-1-ium-4-yl)-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid (PubChem CID 164531724) has the molecular formula C30H39N2O4+ and a molecular weight of 491.65 g/mol. Its IUPAC name is 4-[6,8,8-trimethyl-2-oxo-3-(2-propan-2-yl-1-propylpyridin-1-ium-4-yl)-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[6,8,8-trimethyl-2-oxo-3-(2-propan-2-yl-1-propylpyridin-1-ium-4-yl)-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid
• PubChem CID: 164531724
• Molecular Formula: C30H39N2O4+
• Molecular Weight: 491.65 g/mol
• Exact Mass: 491.29
• IUPAC Name: 4-[6,8,8-trimethyl-2-oxo-3-(2-propan-2-yl-1-propylpyridin-1-ium-4-yl)-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid
• SMILES: CCC[n+]1ccc(-c2cc3cc4c(cc3oc2=O)N(CCCC(=O)O)C(C)(C)CC4C)cc1C(C)C
• InChI: InChI=1S/C30H38N2O4/c1-7-11-31-13-10-21(16-25(31)19(2)3)24-15-22-14-23-20(4)18-30(5,6)32(12-8-9-28(33)34)26(23)17-27(22)36-29(24)35/h10,13-17,19-20H,7-9,11-12,18H2,1-6H3/p+1
• InChIKey: VXBYYLYGAZESLF-UHFFFAOYSA-O
• XLogP: 6.24
• TPSA: 74.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.65
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[6,8,8-trimethyl-2-oxo-3-(2-propan-2-yl-1-propylpyridin-1-ium-4-yl)-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid?

The IUPAC name of 4-[6,8,8-trimethyl-2-oxo-3-(2-propan-2-yl-1-propylpyridin-1-ium-4-yl)-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid (CID 164531724) is 4-[6,8,8-trimethyl-2-oxo-3-(2-propan-2-yl-1-propylpyridin-1-ium-4-yl)-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid.

What is the SMILES notation for 4-[6,8,8-trimethyl-2-oxo-3-(2-propan-2-yl-1-propylpyridin-1-ium-4-yl)-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid?

The canonical SMILES for 4-[6,8,8-trimethyl-2-oxo-3-(2-propan-2-yl-1-propylpyridin-1-ium-4-yl)-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid is CCC[n+]1ccc(-c2cc3cc4c(cc3oc2=O)N(CCCC(=O)O)C(C)(C)CC4C)cc1C(C)C.

What is the InChIKey of 4-[6,8,8-trimethyl-2-oxo-3-(2-propan-2-yl-1-propylpyridin-1-ium-4-yl)-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid?

The InChIKey is VXBYYLYGAZESLF-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H38N2O4/c1-7-11-31-13-10-21(16-25(31)19(2)3)24-15-22-14-23-20(4)18-30(5,6)32(12-8-9-28(33)34)26(23)17-27(22)36-29(24)35/h10,13-17,19-20H,7-9,11-12,18H2,1-6H3/p+1.

What are the key properties of 4-[6,8,8-trimethyl-2-oxo-3-(2-propan-2-yl-1-propylpyridin-1-ium-4-yl)-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid?

4-[6,8,8-trimethyl-2-oxo-3-(2-propan-2-yl-1-propylpyridin-1-ium-4-yl)-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid has a molecular weight of 491.65 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6,8,8-trimethyl-2-oxo-3-(2-propan-2-yl-1-propylpyridin-1-ium-4-yl)-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid is sourced from PubChem (CID 164531724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).