(2Z)-5-bromo-2-[(2Z)-2-[3-[(E)-2-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-butyl-3,3-dimethylindole iodide

C38H46Br2ClIN2 — CID 175376678

About (2Z)-5-bromo-2-[(2Z)-2-[3-[(E)-2-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-butyl-3,3-dimethylindole iodide

(2Z)-5-bromo-2-[(2Z)-2-[3-[(E)-2-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-butyl-3,3-dimethylindole iodide (PubChem CID 175376678) has the molecular formula C38H46Br2ClIN2 and a molecular weight of 852.96 g/mol. Its IUPAC name is (2Z)-5-bromo-2-[(2Z)-2-[3-[(E)-2-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-butyl-3,3-dimethylindole iodide.

Molecular Properties

• Compound Name: (2Z)-5-bromo-2-[(2Z)-2-[3-[(E)-2-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-butyl-3,3-dimethylindole iodide
• PubChem CID: 175376678
• Molecular Formula: C38H46Br2ClIN2
• Molecular Weight: 852.96 g/mol
• Exact Mass: 850.08
• IUPAC Name: (2Z)-5-bromo-2-[(2Z)-2-[3-[(E)-2-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-butyl-3,3-dimethylindole iodide
• SMILES: CCCCN1/C(=C\C=C2\CCCC(/C=C/C3=[N+](CCCC)c4ccc(Br)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(Br)ccc21.[I-]
• InChI: InChI=1S/C38H46Br2ClN2.HI/c1-7-9-22-42-32-18-16-28(39)24-30(32)37(3,4)34(42)20-14-26-12-11-13-27(36(26)41)15-21-35-38(5,6)31-25-29(40)17-19-33(31)43(35)23-10-8-2;/h14-21,24-25H,7-13,22-23H2,1-6H3;1H/q+1;/p-1
• InChIKey: KTZVMUXECGVQSB-UHFFFAOYSA-M
• XLogP: 9.03
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.96
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-bromo-2-[(2Z)-2-[3-[(E)-2-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-butyl-3,3-dimethylindole iodide?

The IUPAC name of (2Z)-5-bromo-2-[(2Z)-2-[3-[(E)-2-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-butyl-3,3-dimethylindole iodide (CID 175376678) is (2Z)-5-bromo-2-[(2Z)-2-[3-[(E)-2-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-butyl-3,3-dimethylindole iodide.

What is the SMILES notation for (2Z)-5-bromo-2-[(2Z)-2-[3-[(E)-2-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-butyl-3,3-dimethylindole iodide?

The canonical SMILES for (2Z)-5-bromo-2-[(2Z)-2-[3-[(E)-2-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-butyl-3,3-dimethylindole iodide is CCCCN1/C(=C\C=C2\CCCC(/C=C/C3=[N+](CCCC)c4ccc(Br)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(Br)ccc21.[I-].

What is the InChIKey of (2Z)-5-bromo-2-[(2Z)-2-[3-[(E)-2-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-butyl-3,3-dimethylindole iodide?

The InChIKey is KTZVMUXECGVQSB-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H46Br2ClN2.HI/c1-7-9-22-42-32-18-16-28(39)24-30(32)37(3,4)34(42)20-14-26-12-11-13-27(36(26)41)15-21-35-38(5,6)31-25-29(40)17-19-33(31)43(35)23-10-8-2;/h14-21,24-25H,7-13,22-23H2,1-6H3;1H/q+1;/p-1.

What are the key properties of (2Z)-5-bromo-2-[(2Z)-2-[3-[(E)-2-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-butyl-3,3-dimethylindole iodide?

(2Z)-5-bromo-2-[(2Z)-2-[3-[(E)-2-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-butyl-3,3-dimethylindole iodide has a molecular weight of 852.96 g/mol, XLogP of 9.03, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-5-bromo-2-[(2Z)-2-[3-[(E)-2-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-butyl-3,3-dimethylindole iodide is sourced from PubChem (CID 175376678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).