3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-2H-indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium

C42H61ClN4+2 — CID 158490908

About 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-2H-indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium

3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-2H-indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium (PubChem CID 158490908) has the molecular formula C42H61ClN4+2 and a molecular weight of 657.43 g/mol. Its IUPAC name is 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-2H-indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-2H-indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
• PubChem CID: 158490908
• Molecular Formula: C42H61ClN4+2
• Molecular Weight: 657.43 g/mol
• Exact Mass: 656.46
• IUPAC Name: 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-2H-indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
• SMILES: CC1(C)/C(=C\C=C2/CCCC(/C=C/C3N(CCC[N+](C)(C)C)c4ccccc4C3(C)C)=C2Cl)N(CCC[N+](C)(C)C)c2ccccc21
• InChI: InChI=1S/C42H61ClN4/c1-41(2)34-20-11-13-22-36(34)44(28-16-30-46(5,6)7)38(41)26-24-32-18-15-19-33(40(32)43)25-27-39-42(3,4)35-21-12-14-23-37(35)45(39)29-17-31-47(8,9)10/h11-14,20-27,38H,15-19,28-31H2,1-10H3/q+2/b26-24+,33-25+,39-27+
• InChIKey: HIRKIRFWBZDBAF-YEWXJLIYSA-N
• XLogP: 9.19
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.43
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-2H-indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium?

The IUPAC name of 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-2H-indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium (CID 158490908) is 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-2H-indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium.

What is the SMILES notation for 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-2H-indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium?

The canonical SMILES for 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-2H-indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium is CC1(C)/C(=C\C=C2/CCCC(/C=C/C3N(CCC[N+](C)(C)C)c4ccccc4C3(C)C)=C2Cl)N(CCC[N+](C)(C)C)c2ccccc21.

What is the InChIKey of 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-2H-indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium?

The InChIKey is HIRKIRFWBZDBAF-YEWXJLIYSA-N. The full InChI is InChI=1S/C42H61ClN4/c1-41(2)34-20-11-13-22-36(34)44(28-16-30-46(5,6)7)38(41)26-24-32-18-15-19-33(40(32)43)25-27-39-42(3,4)35-21-12-14-23-37(35)45(39)29-17-31-47(8,9)10/h11-14,20-27,38H,15-19,28-31H2,1-10H3/q+2/b26-24+,33-25+,39-27+.

What are the key properties of 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-2H-indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium?

3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-2H-indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium has a molecular weight of 657.43 g/mol, XLogP of 9.19, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-2H-indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium is sourced from PubChem (CID 158490908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).