3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(1,2,4-triazol-1-yl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid

C38H46N5O6S2+ — CID 59783086

About 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(1,2,4-triazol-1-yl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid

3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(1,2,4-triazol-1-yl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid (PubChem CID 59783086) has the molecular formula C38H46N5O6S2+ and a molecular weight of 732.95 g/mol. Its IUPAC name is 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(1,2,4-triazol-1-yl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(1,2,4-triazol-1-yl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
• PubChem CID: 59783086
• Molecular Formula: C38H46N5O6S2+
• Molecular Weight: 732.95 g/mol
• Exact Mass: 732.29
• IUPAC Name: 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(1,2,4-triazol-1-yl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
• SMILES: CC1(C)C(/C=C/C2=C(n3cncn3)/C(=C/C=C3\N(CCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCS(=O)(=O)O)c2ccccc21
• InChI: InChI=1S/C38H45N5O6S2/c1-37(2)30-14-5-7-16-32(30)41(22-10-24-50(44,45)46)34(37)20-18-28-12-9-13-29(36(28)43-27-39-26-40-43)19-21-35-38(3,4)31-15-6-8-17-33(31)42(35)23-11-25-51(47,48)49/h5-8,14-21,26-27H,9-13,22-25H2,1-4H3,(H-,44,45,46,47,48,49)/p+1
• InChIKey: PWHPTXNNXANINT-UHFFFAOYSA-O
• XLogP: 6.47
• TPSA: 145.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.95
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(1,2,4-triazol-1-yl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(1,2,4-triazol-1-yl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid (CID 59783086) is 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(1,2,4-triazol-1-yl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(1,2,4-triazol-1-yl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(1,2,4-triazol-1-yl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid is CC1(C)C(/C=C/C2=C(n3cncn3)/C(=C/C=C3\N(CCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCS(=O)(=O)O)c2ccccc21.

What is the InChIKey of 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(1,2,4-triazol-1-yl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

The InChIKey is PWHPTXNNXANINT-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H45N5O6S2/c1-37(2)30-14-5-7-16-32(30)41(22-10-24-50(44,45)46)34(37)20-18-28-12-9-13-29(36(28)43-27-39-26-40-43)19-21-35-38(3,4)31-15-6-8-17-33(31)42(35)23-11-25-51(47,48)49/h5-8,14-21,26-27H,9-13,22-25H2,1-4H3,(H-,44,45,46,47,48,49)/p+1.

What are the key properties of 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(1,2,4-triazol-1-yl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(1,2,4-triazol-1-yl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid has a molecular weight of 732.95 g/mol, XLogP of 6.47, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(1,2,4-triazol-1-yl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 59783086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).