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

C29H34N2O7S — CID 166638261

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

6-[4-[6,8,8-trimethyl-2-oxo-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]hexanoate (PubChem CID 166638261) has the molecular formula C29H34N2O7S and a molecular weight of 554.67 g/mol. Its IUPAC name is 6-[4-[6,8,8-trimethyl-2-oxo-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]hexanoate.

Molecular Properties

• Compound Name: 6-[4-[6,8,8-trimethyl-2-oxo-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]hexanoate
• PubChem CID: 166638261
• Molecular Formula: C29H34N2O7S
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.21
• IUPAC Name: 6-[4-[6,8,8-trimethyl-2-oxo-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]hexanoate
• SMILES: CC1=CC(C)(C)N(CCCS(=O)(=O)O)c2cc3oc(=O)c(-c4cc[n+](CCCCCC(=O)[O-])cc4)cc3cc21
• InChI: InChI=1S/C29H34N2O7S/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/h9-10,13-14,16-19H,4-8,11-12,15H2,1-3H3,(H-,32,33,35,36,37)
• InChIKey: MIZHMXCDWVAYJQ-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 131.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}, {'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)pyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]hexanoate?

The IUPAC name of 6-[4-[6,8,8-trimethyl-2-oxo-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]hexanoate (CID 166638261) is 6-[4-[6,8,8-trimethyl-2-oxo-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]hexanoate.

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

The canonical SMILES for 6-[4-[6,8,8-trimethyl-2-oxo-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]hexanoate is CC1=CC(C)(C)N(CCCS(=O)(=O)O)c2cc3oc(=O)c(-c4cc[n+](CCCCCC(=O)[O-])cc4)cc3cc21.

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

The InChIKey is MIZHMXCDWVAYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O7S/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/h9-10,13-14,16-19H,4-8,11-12,15H2,1-3H3,(H-,32,33,35,36,37).

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

6-[4-[6,8,8-trimethyl-2-oxo-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]hexanoate has a molecular weight of 554.67 g/mol, XLogP of 3.34, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[6,8,8-trimethyl-2-oxo-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]hexanoate is sourced from PubChem (CID 166638261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).