4-[4-[9,9-dipropyl-7-[1-(4-sulfonatobutyl)pyridin-1-ium-4-yl]fluoren-2-yl]pyridin-1-ium-1-yl]butane-1-sulfonate

C37H44N2O6S2 — CID 177483935

About 4-[4-[9,9-dipropyl-7-[1-(4-sulfonatobutyl)pyridin-1-ium-4-yl]fluoren-2-yl]pyridin-1-ium-1-yl]butane-1-sulfonate

4-[4-[9,9-dipropyl-7-[1-(4-sulfonatobutyl)pyridin-1-ium-4-yl]fluoren-2-yl]pyridin-1-ium-1-yl]butane-1-sulfonate (PubChem CID 177483935) has the molecular formula C37H44N2O6S2 and a molecular weight of 676.90 g/mol. Its IUPAC name is 4-[4-[9,9-dipropyl-7-[1-(4-sulfonatobutyl)pyridin-1-ium-4-yl]fluoren-2-yl]pyridin-1-ium-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[4-[9,9-dipropyl-7-[1-(4-sulfonatobutyl)pyridin-1-ium-4-yl]fluoren-2-yl]pyridin-1-ium-1-yl]butane-1-sulfonate
• PubChem CID: 177483935
• Molecular Formula: C37H44N2O6S2
• Molecular Weight: 676.90 g/mol
• Exact Mass: 676.26
• IUPAC Name: 4-[4-[9,9-dipropyl-7-[1-(4-sulfonatobutyl)pyridin-1-ium-4-yl]fluoren-2-yl]pyridin-1-ium-1-yl]butane-1-sulfonate
• SMILES: CCCC1(CCC)c2cc(-c3cc[n+](CCCCS(=O)(=O)[O-])cc3)ccc2-c2ccc(-c3cc[n+](CCCCS(=O)(=O)[O-])cc3)cc21
• InChI: InChI=1S/C37H44N2O6S2/c1-3-17-37(18-4-2)35-27-31(29-13-21-38(22-14-29)19-5-7-25-46(40,41)42)9-11-33(35)34-12-10-32(28-36(34)37)30-15-23-39(24-16-30)20-6-8-26-47(43,44)45/h9-16,21-24,27-28H,3-8,17-20,25-26H2,1-2H3
• InChIKey: BEIFTZBJRCAGLI-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 122.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.90
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 4-[4-[9,9-dipropyl-7-[1-(4-sulfonatobutyl)pyridin-1-ium-4-yl]fluoren-2-yl]pyridin-1-ium-1-yl]butane-1-sulfonate?

The IUPAC name of 4-[4-[9,9-dipropyl-7-[1-(4-sulfonatobutyl)pyridin-1-ium-4-yl]fluoren-2-yl]pyridin-1-ium-1-yl]butane-1-sulfonate (CID 177483935) is 4-[4-[9,9-dipropyl-7-[1-(4-sulfonatobutyl)pyridin-1-ium-4-yl]fluoren-2-yl]pyridin-1-ium-1-yl]butane-1-sulfonate.

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

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

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

The InChIKey is BEIFTZBJRCAGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N2O6S2/c1-3-17-37(18-4-2)35-27-31(29-13-21-38(22-14-29)19-5-7-25-46(40,41)42)9-11-33(35)34-12-10-32(28-36(34)37)30-15-23-39(24-16-30)20-6-8-26-47(43,44)45/h9-16,21-24,27-28H,3-8,17-20,25-26H2,1-2H3.

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

4-[4-[9,9-dipropyl-7-[1-(4-sulfonatobutyl)pyridin-1-ium-4-yl]fluoren-2-yl]pyridin-1-ium-1-yl]butane-1-sulfonate has a molecular weight of 676.90 g/mol, XLogP of 6.11, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[9,9-dipropyl-7-[1-(4-sulfonatobutyl)pyridin-1-ium-4-yl]fluoren-2-yl]pyridin-1-ium-1-yl]butane-1-sulfonate is sourced from PubChem (CID 177483935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).