sodium 4-[5-carboxy-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

C40H46ClN2NaO10S2 — CID 178184112

About sodium 4-[5-carboxy-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

sodium 4-[5-carboxy-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate (PubChem CID 178184112) has the molecular formula C40H46ClN2NaO10S2 and a molecular weight of 837.39 g/mol. Its IUPAC name is sodium 4-[5-carboxy-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: sodium 4-[5-carboxy-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
• PubChem CID: 178184112
• Molecular Formula: C40H46ClN2NaO10S2
• Molecular Weight: 837.39 g/mol
• Exact Mass: 836.22
• IUPAC Name: sodium 4-[5-carboxy-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
• SMILES: CC1(C)C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCS(=O)(=O)[O-])c4ccc(C(=O)O)cc4C3(C)C)=C2Cl)N(CCCCS(=O)(=O)[O-])c2ccc(C(=O)O)cc21.[Na+]
• InChI: InChI=1S/C40H47ClN2O10S2.Na/c1-39(2)30-24-28(37(44)45)12-16-32(30)42(20-5-7-22-54(48,49)50)34(39)18-14-26-10-9-11-27(36(26)41)15-19-35-40(3,4)31-25-29(38(46)47)13-17-33(31)43(35)21-6-8-23-55(51,52)53;/h12-19,24-25H,5-11,20-23H2,1-4H3,(H3-,44,45,46,47,48,49,50,51,52,53);/q;+1/p-1
• InChIKey: FZJUZAUOAFAVQI-UHFFFAOYSA-M
• XLogP: 3.96
• TPSA: 195.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	837.39
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[5-carboxy-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The IUPAC name of sodium 4-[5-carboxy-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate (CID 178184112) is sodium 4-[5-carboxy-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate.

What is the SMILES notation for sodium 4-[5-carboxy-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The canonical SMILES for sodium 4-[5-carboxy-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate is CC1(C)C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCS(=O)(=O)[O-])c4ccc(C(=O)O)cc4C3(C)C)=C2Cl)N(CCCCS(=O)(=O)[O-])c2ccc(C(=O)O)cc21.[Na+].

What is the InChIKey of sodium 4-[5-carboxy-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The InChIKey is FZJUZAUOAFAVQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H47ClN2O10S2.Na/c1-39(2)30-24-28(37(44)45)12-16-32(30)42(20-5-7-22-54(48,49)50)34(39)18-14-26-10-9-11-27(36(26)41)15-19-35-40(3,4)31-25-29(38(46)47)13-17-33(31)43(35)21-6-8-23-55(51,52)53;/h12-19,24-25H,5-11,20-23H2,1-4H3,(H3-,44,45,46,47,48,49,50,51,52,53);/q;+1/p-1.

What are the key properties of sodium 4-[5-carboxy-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

sodium 4-[5-carboxy-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate has a molecular weight of 837.39 g/mol, XLogP of 3.96, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[5-carboxy-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate is sourced from PubChem (CID 178184112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).