sodium 4-[2-[7-[3,3-dimethyl-1-(4-sulfonatobutyl)benzo[g]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylbenzo[g]indol-1-yl]butane-1-sulfonate

C43H47N2NaO6S2 — CID 2735058

About sodium 4-[2-[7-[3,3-dimethyl-1-(4-sulfonatobutyl)benzo[g]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylbenzo[g]indol-1-yl]butane-1-sulfonate

sodium 4-[2-[7-[3,3-dimethyl-1-(4-sulfonatobutyl)benzo[g]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylbenzo[g]indol-1-yl]butane-1-sulfonate (PubChem CID 2735058) has the molecular formula C43H47N2NaO6S2 and a molecular weight of 774.98 g/mol. Its IUPAC name is sodium 4-[2-[7-[3,3-dimethyl-1-(4-sulfonatobutyl)benzo[g]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylbenzo[g]indol-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: sodium 4-[2-[7-[3,3-dimethyl-1-(4-sulfonatobutyl)benzo[g]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylbenzo[g]indol-1-yl]butane-1-sulfonate
• PubChem CID: 2735058
• Molecular Formula: C43H47N2NaO6S2
• Molecular Weight: 774.98 g/mol
• Exact Mass: 774.28
• IUPAC Name: sodium 4-[2-[7-[3,3-dimethyl-1-(4-sulfonatobutyl)benzo[g]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylbenzo[g]indol-1-yl]butane-1-sulfonate
• SMILES: CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)[O-])c3c(ccc4ccccc34)C2(C)C)N(CCCCS(=O)(=O)[O-])c2c1ccc1ccccc21.[Na+]
• InChI: InChI=1S/C43H48N2O6S2.Na/c1-42(2)36-26-24-32-18-10-12-20-34(32)40(36)44(28-14-16-30-52(46,47)48)38(42)22-8-6-5-7-9-23-39-43(3,4)37-27-25-33-19-11-13-21-35(33)41(37)45(39)29-15-17-31-53(49,50)51;/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51);/q;+1/p-1
• InChIKey: BOOGXKILWMKFIU-UHFFFAOYSA-M
• XLogP: 5.37
• TPSA: 120.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.98
LogP ≤ 5	5.37
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': 'polyene', '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 sodium 4-[2-[7-[3,3-dimethyl-1-(4-sulfonatobutyl)benzo[g]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylbenzo[g]indol-1-yl]butane-1-sulfonate?

The IUPAC name of sodium 4-[2-[7-[3,3-dimethyl-1-(4-sulfonatobutyl)benzo[g]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylbenzo[g]indol-1-yl]butane-1-sulfonate (CID 2735058) is sodium 4-[2-[7-[3,3-dimethyl-1-(4-sulfonatobutyl)benzo[g]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylbenzo[g]indol-1-yl]butane-1-sulfonate.

What is the SMILES notation for sodium 4-[2-[7-[3,3-dimethyl-1-(4-sulfonatobutyl)benzo[g]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylbenzo[g]indol-1-yl]butane-1-sulfonate?

The canonical SMILES for sodium 4-[2-[7-[3,3-dimethyl-1-(4-sulfonatobutyl)benzo[g]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylbenzo[g]indol-1-yl]butane-1-sulfonate is CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)[O-])c3c(ccc4ccccc34)C2(C)C)N(CCCCS(=O)(=O)[O-])c2c1ccc1ccccc21.[Na+].

What is the InChIKey of sodium 4-[2-[7-[3,3-dimethyl-1-(4-sulfonatobutyl)benzo[g]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylbenzo[g]indol-1-yl]butane-1-sulfonate?

The InChIKey is BOOGXKILWMKFIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H48N2O6S2.Na/c1-42(2)36-26-24-32-18-10-12-20-34(32)40(36)44(28-14-16-30-52(46,47)48)38(42)22-8-6-5-7-9-23-39-43(3,4)37-27-25-33-19-11-13-21-35(33)41(37)45(39)29-15-17-31-53(49,50)51;/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51);/q;+1/p-1.

What are the key properties of sodium 4-[2-[7-[3,3-dimethyl-1-(4-sulfonatobutyl)benzo[g]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylbenzo[g]indol-1-yl]butane-1-sulfonate?

sodium 4-[2-[7-[3,3-dimethyl-1-(4-sulfonatobutyl)benzo[g]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylbenzo[g]indol-1-yl]butane-1-sulfonate has a molecular weight of 774.98 g/mol, XLogP of 5.37, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[2-[7-[3,3-dimethyl-1-(4-sulfonatobutyl)benzo[g]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylbenzo[g]indol-1-yl]butane-1-sulfonate is sourced from PubChem (CID 2735058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).