3-[2-[7-[3-(5-carboxypentyl)-7-(4-methoxybutanoyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-7-sulfobenzo[e]indol-1-yl]propane-1-sulfonate

C51H60N2O11S2 — CID 146941854

About 3-[2-[7-[3-(5-carboxypentyl)-7-(4-methoxybutanoyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-7-sulfobenzo[e]indol-1-yl]propane-1-sulfonate

3-[2-[7-[3-(5-carboxypentyl)-7-(4-methoxybutanoyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-7-sulfobenzo[e]indol-1-yl]propane-1-sulfonate (PubChem CID 146941854) has the molecular formula C51H60N2O11S2 and a molecular weight of 941.18 g/mol. Its IUPAC name is 3-[2-[7-[3-(5-carboxypentyl)-7-(4-methoxybutanoyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-7-sulfobenzo[e]indol-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[7-[3-(5-carboxypentyl)-7-(4-methoxybutanoyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-7-sulfobenzo[e]indol-1-yl]propane-1-sulfonate
• PubChem CID: 146941854
• Molecular Formula: C51H60N2O11S2
• Molecular Weight: 941.18 g/mol
• Exact Mass: 940.36
• IUPAC Name: 3-[2-[7-[3-(5-carboxypentyl)-7-(4-methoxybutanoyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-7-sulfobenzo[e]indol-1-yl]propane-1-sulfonate
• SMILES: COCCCC(=O)c1ccc2c3c(ccc2c1)[N+](CCCCCC(=O)O)=C(C=CC=CC=CC=C1N(CCOC)c2ccc4cc(S(=O)(=O)O)ccc4c2C1(C)CCCS(=O)(=O)[O-])C3(C)C
• InChI: InChI=1S/C51H60N2O11S2/c1-50(2)45(52(29-13-9-12-19-47(55)56)42-26-21-36-34-38(20-24-40(36)48(42)50)44(54)16-14-31-63-4)17-10-7-6-8-11-18-46-51(3,28-15-33-65(57,58)59)49-41-25-23-39(66(60,61)62)35-37(41)22-27-43(49)53(46)30-32-64-5/h6-8,10-11,17-18,20-27,34-35H,9,12-16,19,28-33H2,1-5H3,(H2-,55,56,57,58,59,60,61,62)
• InChIKey: AHAGCPIORSEDQK-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 190.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.18
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 3-[2-[7-[3-(5-carboxypentyl)-7-(4-methoxybutanoyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-7-sulfobenzo[e]indol-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[7-[3-(5-carboxypentyl)-7-(4-methoxybutanoyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-7-sulfobenzo[e]indol-1-yl]propane-1-sulfonate (CID 146941854) is 3-[2-[7-[3-(5-carboxypentyl)-7-(4-methoxybutanoyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-7-sulfobenzo[e]indol-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[7-[3-(5-carboxypentyl)-7-(4-methoxybutanoyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-7-sulfobenzo[e]indol-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[7-[3-(5-carboxypentyl)-7-(4-methoxybutanoyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-7-sulfobenzo[e]indol-1-yl]propane-1-sulfonate is COCCCC(=O)c1ccc2c3c(ccc2c1)[N+](CCCCCC(=O)O)=C(C=CC=CC=CC=C1N(CCOC)c2ccc4cc(S(=O)(=O)O)ccc4c2C1(C)CCCS(=O)(=O)[O-])C3(C)C.

What is the InChIKey of 3-[2-[7-[3-(5-carboxypentyl)-7-(4-methoxybutanoyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-7-sulfobenzo[e]indol-1-yl]propane-1-sulfonate?

The InChIKey is AHAGCPIORSEDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60N2O11S2/c1-50(2)45(52(29-13-9-12-19-47(55)56)42-26-21-36-34-38(20-24-40(36)48(42)50)44(54)16-14-31-63-4)17-10-7-6-8-11-18-46-51(3,28-15-33-65(57,58)59)49-41-25-23-39(66(60,61)62)35-37(41)22-27-43(49)53(46)30-32-64-5/h6-8,10-11,17-18,20-27,34-35H,9,12-16,19,28-33H2,1-5H3,(H2-,55,56,57,58,59,60,61,62).

What are the key properties of 3-[2-[7-[3-(5-carboxypentyl)-7-(4-methoxybutanoyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-7-sulfobenzo[e]indol-1-yl]propane-1-sulfonate?

3-[2-[7-[3-(5-carboxypentyl)-7-(4-methoxybutanoyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-7-sulfobenzo[e]indol-1-yl]propane-1-sulfonate has a molecular weight of 941.18 g/mol, XLogP of 9.17, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[7-[3-(5-carboxypentyl)-7-(4-methoxybutanoyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-7-sulfobenzo[e]indol-1-yl]propane-1-sulfonate is sourced from PubChem (CID 146941854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).