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

C36H43ClN2O4S2 — CID 59997749

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

3-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(3-sulfenatopropyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid (PubChem CID 59997749) has the molecular formula C36H43ClN2O4S2 and a molecular weight of 667.34 g/mol. Its IUPAC name is 3-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(3-sulfenatopropyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(3-sulfenatopropyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
• PubChem CID: 59997749
• Molecular Formula: C36H43ClN2O4S2
• Molecular Weight: 667.34 g/mol
• Exact Mass: 666.24
• IUPAC Name: 3-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(3-sulfenatopropyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
• SMILES: CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3\N(CCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCS[O-])c2ccccc21
• InChI: InChI=1S/C36H43ClN2O4S2/c1-35(2)28-14-5-7-16-30(28)38(22-10-24-44-40)32(35)20-18-26-12-9-13-27(34(26)37)19-21-33-36(3,4)29-15-6-8-17-31(29)39(33)23-11-25-45(41,42)43/h5-8,14-21H,9-13,22-25H2,1-4H3,(H-,40,41,42,43)
• InChIKey: WIRWZKDKAQCINU-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 83.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.34
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(3-sulfenatopropyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(3-sulfenatopropyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid (CID 59997749) is 3-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(3-sulfenatopropyl)indol-1-ium-2-yl]ethenyl]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-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(3-sulfenatopropyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

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

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

The InChIKey is WIRWZKDKAQCINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43ClN2O4S2/c1-35(2)28-14-5-7-16-30(28)38(22-10-24-44-40)32(35)20-18-26-12-9-13-27(34(26)37)19-21-33-36(3,4)29-15-6-8-17-31(29)39(33)23-11-25-45(41,42)43/h5-8,14-21H,9-13,22-25H2,1-4H3,(H-,40,41,42,43).

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

3-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(3-sulfenatopropyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid has a molecular weight of 667.34 g/mol, XLogP of 8.44, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(3-sulfenatopropyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 59997749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).