(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole;dodecane-1-sulfonate

C46H65ClN2O3S — CID 157455771

About (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole;dodecane-1-sulfonate

(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole;dodecane-1-sulfonate (PubChem CID 157455771) has the molecular formula C46H65ClN2O3S and a molecular weight of 761.56 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole;dodecane-1-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole;dodecane-1-sulfonate
• PubChem CID: 157455771
• Molecular Formula: C46H65ClN2O3S
• Molecular Weight: 761.56 g/mol
• Exact Mass: 760.44
• IUPAC Name: (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole;dodecane-1-sulfonate
• SMILES: CCCCCCCCCCCCS(=O)(=O)[O-].CCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CC)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21
• InChI: InChI=1S/C34H40ClN2.C12H26O3S/c1-7-36-28-18-11-9-16-26(28)33(3,4)30(36)22-20-24-14-13-15-25(32(24)35)21-23-31-34(5,6)27-17-10-12-19-29(27)37(31)8-2;1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15/h9-12,16-23H,7-8,13-15H2,1-6H3;2-12H2,1H3,(H,13,14,15)/q+1;/p-1
• InChIKey: BTIJNHZOBUWWMT-UHFFFAOYSA-M
• XLogP: 12.40
• TPSA: 63.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.56
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole;dodecane-1-sulfonate?

The IUPAC name of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole;dodecane-1-sulfonate (CID 157455771) is (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole;dodecane-1-sulfonate.

What is the SMILES notation for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole;dodecane-1-sulfonate?

The canonical SMILES for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole;dodecane-1-sulfonate is CCCCCCCCCCCCS(=O)(=O)[O-].CCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CC)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.

What is the InChIKey of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole;dodecane-1-sulfonate?

The InChIKey is BTIJNHZOBUWWMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H40ClN2.C12H26O3S/c1-7-36-28-18-11-9-16-26(28)33(3,4)30(36)22-20-24-14-13-15-25(32(24)35)21-23-31-34(5,6)27-17-10-12-19-29(27)37(31)8-2;1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15/h9-12,16-23H,7-8,13-15H2,1-6H3;2-12H2,1H3,(H,13,14,15)/q+1;/p-1.

What are the key properties of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole;dodecane-1-sulfonate?

(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole;dodecane-1-sulfonate has a molecular weight of 761.56 g/mol, XLogP of 12.40, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole;dodecane-1-sulfonate is sourced from PubChem (CID 157455771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).