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

C38H46ClI2N2+ — CID 58332571

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

(2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-5-iodo-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-iodo-3,3-dimethylindole (PubChem CID 58332571) has the molecular formula C38H46ClI2N2+ and a molecular weight of 820.06 g/mol. Its IUPAC name is (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-5-iodo-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-iodo-3,3-dimethylindole.

Molecular Properties

• Compound Name: (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-5-iodo-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-iodo-3,3-dimethylindole
• PubChem CID: 58332571
• Molecular Formula: C38H46ClI2N2+
• Molecular Weight: 820.06 g/mol
• Exact Mass: 819.14
• IUPAC Name: (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-5-iodo-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-iodo-3,3-dimethylindole
• SMILES: CCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCC)c4ccc(I)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(I)ccc21
• InChI: InChI=1S/C38H46ClI2N2/c1-7-9-22-42-32-18-16-28(40)24-30(32)37(3,4)34(42)20-14-26-12-11-13-27(36(26)39)15-21-35-38(5,6)31-25-29(41)17-19-33(31)43(35)23-10-8-2/h14-21,24-25H,7-13,22-23H2,1-6H3/q+1
• InChIKey: ZSUJOTUKMXDBJP-UHFFFAOYSA-N
• XLogP: 11.71
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.06
LogP ≤ 5	11.71
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 (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-5-iodo-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-iodo-3,3-dimethylindole?

The IUPAC name of (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-5-iodo-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-iodo-3,3-dimethylindole (CID 58332571) is (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-5-iodo-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-iodo-3,3-dimethylindole.

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

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

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

The InChIKey is ZSUJOTUKMXDBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46ClI2N2/c1-7-9-22-42-32-18-16-28(40)24-30(32)37(3,4)34(42)20-14-26-12-11-13-27(36(26)39)15-21-35-38(5,6)31-25-29(41)17-19-33(31)43(35)23-10-8-2/h14-21,24-25H,7-13,22-23H2,1-6H3/q+1.

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

(2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-5-iodo-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-iodo-3,3-dimethylindole has a molecular weight of 820.06 g/mol, XLogP of 11.71, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-5-iodo-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-iodo-3,3-dimethylindole is sourced from PubChem (CID 58332571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).