sodium;2-[(2Z)-2-[(2Z)-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;hydride

C40H46N2NaO6S3+ — CID 173206337

About sodium;2-[(2Z)-2-[(2Z)-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;hydride

sodium;2-[(2Z)-2-[(2Z)-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;hydride (PubChem CID 173206337) has the molecular formula C40H46N2NaO6S3+ and a molecular weight of 770.01 g/mol. Its IUPAC name is sodium;2-[(2Z)-2-[(2Z)-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;hydride.

Molecular Properties

• Compound Name: sodium;2-[(2Z)-2-[(2Z)-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;hydride
• PubChem CID: 173206337
• Molecular Formula: C40H46N2NaO6S3+
• Molecular Weight: 770.01 g/mol
• Exact Mass: 769.24
• IUPAC Name: sodium;2-[(2Z)-2-[(2Z)-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;hydride
• 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.[H-].[Na+]
• InChI: InChI=1S/C40H44N2O6S3.Na.H/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;-1/p+1
• InChIKey: VLRFFYZDNPKTMT-UHFFFAOYSA-O
• XLogP: 5.35
• 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	770.01
LogP ≤ 5	5.35
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-[(2Z)-2-[(2Z)-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;hydride?

The IUPAC name of sodium;2-[(2Z)-2-[(2Z)-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;hydride (CID 173206337) is sodium;2-[(2Z)-2-[(2Z)-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;hydride.

What is the SMILES notation for sodium;2-[(2Z)-2-[(2Z)-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;hydride?

The canonical SMILES for sodium;2-[(2Z)-2-[(2Z)-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;hydride 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.[H-].[Na+].

What is the InChIKey of sodium;2-[(2Z)-2-[(2Z)-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;hydride?

The InChIKey is VLRFFYZDNPKTMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H44N2O6S3.Na.H/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;-1/p+1.

What are the key properties of sodium;2-[(2Z)-2-[(2Z)-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;hydride?

sodium;2-[(2Z)-2-[(2Z)-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;hydride has a molecular weight of 770.01 g/mol, XLogP of 5.35, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[(2Z)-2-[(2Z)-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;hydride is sourced from PubChem (CID 173206337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).