3-[4-[9,9-dipropyl-7-[1-(3-sulfonatopropyl)pyridin-1-ium-4-yl]fluoren-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate

C35H40N2O6S2 — CID 10675746

About 3-[4-[9,9-dipropyl-7-[1-(3-sulfonatopropyl)pyridin-1-ium-4-yl]fluoren-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate

3-[4-[9,9-dipropyl-7-[1-(3-sulfonatopropyl)pyridin-1-ium-4-yl]fluoren-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate (PubChem CID 10675746) has the molecular formula C35H40N2O6S2 and a molecular weight of 648.85 g/mol. Its IUPAC name is 3-[4-[9,9-dipropyl-7-[1-(3-sulfonatopropyl)pyridin-1-ium-4-yl]fluoren-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[4-[9,9-dipropyl-7-[1-(3-sulfonatopropyl)pyridin-1-ium-4-yl]fluoren-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 10675746
• Molecular Formula: C35H40N2O6S2
• Molecular Weight: 648.85 g/mol
• Exact Mass: 648.23
• IUPAC Name: 3-[4-[9,9-dipropyl-7-[1-(3-sulfonatopropyl)pyridin-1-ium-4-yl]fluoren-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate
• SMILES: CCCC1(CCC)c2cc(-c3cc[n+](CCCS(=O)(=O)[O-])cc3)ccc2-c2ccc(-c3cc[n+](CCCS(=O)(=O)[O-])cc3)cc21
• InChI: InChI=1S/C35H40N2O6S2/c1-3-15-35(16-4-2)33-25-29(27-11-19-36(20-12-27)17-5-23-44(38,39)40)7-9-31(33)32-10-8-30(26-34(32)35)28-13-21-37(22-14-28)18-6-24-45(41,42)43/h7-14,19-22,25-26H,3-6,15-18,23-24H2,1-2H3
• InChIKey: KCISLIMJMFEQDR-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 122.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.85
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-[9,9-dipropyl-7-[1-(3-sulfonatopropyl)pyridin-1-ium-4-yl]fluoren-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[4-[9,9-dipropyl-7-[1-(3-sulfonatopropyl)pyridin-1-ium-4-yl]fluoren-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate (CID 10675746) is 3-[4-[9,9-dipropyl-7-[1-(3-sulfonatopropyl)pyridin-1-ium-4-yl]fluoren-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[4-[9,9-dipropyl-7-[1-(3-sulfonatopropyl)pyridin-1-ium-4-yl]fluoren-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[4-[9,9-dipropyl-7-[1-(3-sulfonatopropyl)pyridin-1-ium-4-yl]fluoren-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate is CCCC1(CCC)c2cc(-c3cc[n+](CCCS(=O)(=O)[O-])cc3)ccc2-c2ccc(-c3cc[n+](CCCS(=O)(=O)[O-])cc3)cc21.

What is the InChIKey of 3-[4-[9,9-dipropyl-7-[1-(3-sulfonatopropyl)pyridin-1-ium-4-yl]fluoren-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is KCISLIMJMFEQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O6S2/c1-3-15-35(16-4-2)33-25-29(27-11-19-36(20-12-27)17-5-23-44(38,39)40)7-9-31(33)32-10-8-30(26-34(32)35)28-13-21-37(22-14-28)18-6-24-45(41,42)43/h7-14,19-22,25-26H,3-6,15-18,23-24H2,1-2H3.

What are the key properties of 3-[4-[9,9-dipropyl-7-[1-(3-sulfonatopropyl)pyridin-1-ium-4-yl]fluoren-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate?

3-[4-[9,9-dipropyl-7-[1-(3-sulfonatopropyl)pyridin-1-ium-4-yl]fluoren-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 648.85 g/mol, XLogP of 5.33, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[9,9-dipropyl-7-[1-(3-sulfonatopropyl)pyridin-1-ium-4-yl]fluoren-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 10675746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).