6-[4-[6,8,8-trimethyl-2-oxo-9-(3-sulfopropyl)-3,4-dihydropyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]hexanoic acid

C29H37N2O7S+ — CID 46218985

About 6-[4-[6,8,8-trimethyl-2-oxo-9-(3-sulfopropyl)-3,4-dihydropyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]hexanoic acid

6-[4-[6,8,8-trimethyl-2-oxo-9-(3-sulfopropyl)-3,4-dihydropyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]hexanoic acid (PubChem CID 46218985) has the molecular formula C29H37N2O7S+ and a molecular weight of 557.69 g/mol. Its IUPAC name is 6-[4-[6,8,8-trimethyl-2-oxo-9-(3-sulfopropyl)-3,4-dihydropyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[4-[6,8,8-trimethyl-2-oxo-9-(3-sulfopropyl)-3,4-dihydropyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]hexanoic acid
• PubChem CID: 46218985
• Molecular Formula: C29H37N2O7S+
• Molecular Weight: 557.69 g/mol
• Exact Mass: 557.23
• IUPAC Name: 6-[4-[6,8,8-trimethyl-2-oxo-9-(3-sulfopropyl)-3,4-dihydropyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]hexanoic acid
• SMILES: CC1=CC(C)(C)N(CCCS(=O)(=O)O)c2cc3c(cc21)CC(c1cc[n+](CCCCCC(=O)O)cc1)C(=O)O3
• InChI: InChI=1S/C29H36N2O7S/c1-20-19-29(2,3)31(12-7-15-39(35,36)37)25-18-26-22(16-23(20)25)17-24(28(34)38-26)21-9-13-30(14-10-21)11-6-4-5-8-27(32)33/h9-10,13-14,16,18-19,24H,4-8,11-12,15,17H2,1-3H3,(H-,32,33,35,36,37)/p+1
• InChIKey: DXRQXBRBBWYTRZ-UHFFFAOYSA-O
• XLogP: 4.14
• TPSA: 125.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.69
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[6,8,8-trimethyl-2-oxo-9-(3-sulfopropyl)-3,4-dihydropyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]hexanoic acid?

The IUPAC name of 6-[4-[6,8,8-trimethyl-2-oxo-9-(3-sulfopropyl)-3,4-dihydropyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]hexanoic acid (CID 46218985) is 6-[4-[6,8,8-trimethyl-2-oxo-9-(3-sulfopropyl)-3,4-dihydropyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]hexanoic acid.

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

The canonical SMILES for 6-[4-[6,8,8-trimethyl-2-oxo-9-(3-sulfopropyl)-3,4-dihydropyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]hexanoic acid is CC1=CC(C)(C)N(CCCS(=O)(=O)O)c2cc3c(cc21)CC(c1cc[n+](CCCCCC(=O)O)cc1)C(=O)O3.

What is the InChIKey of 6-[4-[6,8,8-trimethyl-2-oxo-9-(3-sulfopropyl)-3,4-dihydropyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]hexanoic acid?

The InChIKey is DXRQXBRBBWYTRZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H36N2O7S/c1-20-19-29(2,3)31(12-7-15-39(35,36)37)25-18-26-22(16-23(20)25)17-24(28(34)38-26)21-9-13-30(14-10-21)11-6-4-5-8-27(32)33/h9-10,13-14,16,18-19,24H,4-8,11-12,15,17H2,1-3H3,(H-,32,33,35,36,37)/p+1.

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

6-[4-[6,8,8-trimethyl-2-oxo-9-(3-sulfopropyl)-3,4-dihydropyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]hexanoic acid has a molecular weight of 557.69 g/mol, XLogP of 4.14, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[6,8,8-trimethyl-2-oxo-9-(3-sulfopropyl)-3,4-dihydropyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 46218985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).