sodium 2-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanesulfonic acid

C40H45N2NaO6S3+2 — CID 23636649

About sodium 2-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanesulfonic acid

sodium 2-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanesulfonic acid (PubChem CID 23636649) has the molecular formula C40H45N2NaO6S3+2 and a molecular weight of 769.00 g/mol. Its IUPAC name is sodium 2-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanesulfonic acid.

Molecular Properties

• Compound Name: sodium 2-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanesulfonic acid
• PubChem CID: 23636649
• Molecular Formula: C40H45N2NaO6S3+2
• Molecular Weight: 769.00 g/mol
• Exact Mass: 768.23
• IUPAC Name: sodium 2-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanesulfonic acid
• SMILES: CC1(C)C(/C=C/C2=C(Sc3ccccc3)/C(=C/C=C3/N(CCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCS(=O)(=O)O)c2ccccc21.[Na+]
• InChI: InChI=1S/C40H44N2O6S3.Na/c1-39(2)32-17-8-10-19-34(32)41(25-27-50(43,44)45)36(39)23-21-29-13-12-14-30(38(29)49-31-15-6-5-7-16-31)22-24-37-40(3,4)33-18-9-11-20-35(33)42(37)26-28-51(46,47)48;/h5-11,15-24H,12-14,25-28H2,1-4H3,(H-,43,44,45,46,47,48);/q;+1/p+1
• InChIKey: HESZZIVLXYIQKQ-UHFFFAOYSA-O
• XLogP: 5.24
• TPSA: 114.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.00
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
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 sodium 2-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanesulfonic acid?

The IUPAC name of sodium 2-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanesulfonic acid (CID 23636649) is sodium 2-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanesulfonic acid.

What is the SMILES notation for sodium 2-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanesulfonic acid?

The canonical SMILES for sodium 2-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanesulfonic acid is CC1(C)C(/C=C/C2=C(Sc3ccccc3)/C(=C/C=C3/N(CCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCS(=O)(=O)O)c2ccccc21.[Na+].

What is the InChIKey of sodium 2-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanesulfonic acid?

The InChIKey is HESZZIVLXYIQKQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H44N2O6S3.Na/c1-39(2)32-17-8-10-19-34(32)41(25-27-50(43,44)45)36(39)23-21-29-13-12-14-30(38(29)49-31-15-6-5-7-16-31)22-24-37-40(3,4)33-18-9-11-20-35(33)42(37)26-28-51(46,47)48;/h5-11,15-24H,12-14,25-28H2,1-4H3,(H-,43,44,45,46,47,48);/q;+1/p+1.

What are the key properties of sodium 2-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanesulfonic acid?

sodium 2-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanesulfonic acid has a molecular weight of 769.00 g/mol, XLogP of 5.24, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanesulfonic acid is sourced from PubChem (CID 23636649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).