3-[3-[1-(6-methoxyhexyl)pyridin-1-ium-4-yl]-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-9-yl]propane-1-sulfonate

C30H38N2O6S — CID 135226142

About 3-[3-[1-(6-methoxyhexyl)pyridin-1-ium-4-yl]-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-9-yl]propane-1-sulfonate

3-[3-[1-(6-methoxyhexyl)pyridin-1-ium-4-yl]-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-9-yl]propane-1-sulfonate (PubChem CID 135226142) has the molecular formula C30H38N2O6S and a molecular weight of 554.71 g/mol. Its IUPAC name is 3-[3-[1-(6-methoxyhexyl)pyridin-1-ium-4-yl]-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-9-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[3-[1-(6-methoxyhexyl)pyridin-1-ium-4-yl]-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-9-yl]propane-1-sulfonate
• PubChem CID: 135226142
• Molecular Formula: C30H38N2O6S
• Molecular Weight: 554.71 g/mol
• Exact Mass: 554.25
• IUPAC Name: 3-[3-[1-(6-methoxyhexyl)pyridin-1-ium-4-yl]-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-9-yl]propane-1-sulfonate
• SMILES: COCCCCCC[n+]1ccc(-c2cc3cc4c(cc3oc2=O)N(CCCS(=O)(=O)[O-])C(C)(C)C=C4C)cc1
• InChI: InChI=1S/C30H38N2O6S/c1-22-21-30(2,3)32(13-9-17-39(34,35)36)27-20-28-24(18-25(22)27)19-26(29(33)38-28)23-10-14-31(15-11-23)12-7-5-6-8-16-37-4/h10-11,14-15,18-21H,5-9,12-13,16-17H2,1-4H3
• InChIKey: KFLSOAQCEROLHP-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 103.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.71
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
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 3-[3-[1-(6-methoxyhexyl)pyridin-1-ium-4-yl]-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-9-yl]propane-1-sulfonate?

The IUPAC name of 3-[3-[1-(6-methoxyhexyl)pyridin-1-ium-4-yl]-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-9-yl]propane-1-sulfonate (CID 135226142) is 3-[3-[1-(6-methoxyhexyl)pyridin-1-ium-4-yl]-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-9-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[3-[1-(6-methoxyhexyl)pyridin-1-ium-4-yl]-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-9-yl]propane-1-sulfonate?

The canonical SMILES for 3-[3-[1-(6-methoxyhexyl)pyridin-1-ium-4-yl]-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-9-yl]propane-1-sulfonate is COCCCCCC[n+]1ccc(-c2cc3cc4c(cc3oc2=O)N(CCCS(=O)(=O)[O-])C(C)(C)C=C4C)cc1.

What is the InChIKey of 3-[3-[1-(6-methoxyhexyl)pyridin-1-ium-4-yl]-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-9-yl]propane-1-sulfonate?

The InChIKey is KFLSOAQCEROLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O6S/c1-22-21-30(2,3)32(13-9-17-39(34,35)36)27-20-28-24(18-25(22)27)19-26(29(33)38-28)23-10-14-31(15-11-23)12-7-5-6-8-16-37-4/h10-11,14-15,18-21H,5-9,12-13,16-17H2,1-4H3.

What are the key properties of 3-[3-[1-(6-methoxyhexyl)pyridin-1-ium-4-yl]-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-9-yl]propane-1-sulfonate?

3-[3-[1-(6-methoxyhexyl)pyridin-1-ium-4-yl]-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-9-yl]propane-1-sulfonate has a molecular weight of 554.71 g/mol, XLogP of 4.89, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-(6-methoxyhexyl)pyridin-1-ium-4-yl]-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-9-yl]propane-1-sulfonate is sourced from PubChem (CID 135226142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).