sodium 3-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-carboxyphenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate

C44H50N2NaO5S+ — CID 160904636

About sodium 3-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-carboxyphenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate

sodium 3-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-carboxyphenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 160904636) has the molecular formula C44H50N2NaO5S+ and a molecular weight of 741.95 g/mol. Its IUPAC name is sodium 3-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-carboxyphenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: sodium 3-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-carboxyphenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 160904636
• Molecular Formula: C44H50N2NaO5S+
• Molecular Weight: 741.95 g/mol
• Exact Mass: 741.33
• IUPAC Name: sodium 3-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-carboxyphenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
• SMILES: CCCCN1C(=CC=C2CCCC(C=CC3=[N+](CCCS(=O)(=O)[O-])c4ccccc4C3(C)C)=C2c2ccc(C(=O)O)cc2)C(C)(C)c2ccccc21.[Na+]
• InChI: InChI=1S/C44H50N2O5S.Na/c1-6-7-28-45-37-18-10-8-16-35(37)43(2,3)39(45)26-24-31-14-12-15-32(41(31)33-20-22-34(23-21-33)42(47)48)25-27-40-44(4,5)36-17-9-11-19-38(36)46(40)29-13-30-52(49,50)51;/h8-11,16-27H,6-7,12-15,28-30H2,1-5H3,(H-,47,48,49,50,51);/q;+1
• InChIKey: SPYWWLOJCYFKNP-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 100.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.95
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 sodium 3-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-carboxyphenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of sodium 3-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-carboxyphenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate (CID 160904636) is sodium 3-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-carboxyphenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for sodium 3-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-carboxyphenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for sodium 3-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-carboxyphenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate is CCCCN1C(=CC=C2CCCC(C=CC3=[N+](CCCS(=O)(=O)[O-])c4ccccc4C3(C)C)=C2c2ccc(C(=O)O)cc2)C(C)(C)c2ccccc21.[Na+].

What is the InChIKey of sodium 3-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-carboxyphenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is SPYWWLOJCYFKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N2O5S.Na/c1-6-7-28-45-37-18-10-8-16-35(37)43(2,3)39(45)26-24-31-14-12-15-32(41(31)33-20-22-34(23-21-33)42(47)48)25-27-40-44(4,5)36-17-9-11-19-38(36)46(40)29-13-30-52(49,50)51;/h8-11,16-27H,6-7,12-15,28-30H2,1-5H3,(H-,47,48,49,50,51);/q;+1.

What are the key properties of sodium 3-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-carboxyphenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate?

sodium 3-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-carboxyphenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 741.95 g/mol, XLogP of 6.30, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-carboxyphenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 160904636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).