(2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3,6-trimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3,6-trimethylindole

C39H50ClN2+ — CID 59657118

About (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3,6-trimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3,6-trimethylindole

(2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3,6-trimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3,6-trimethylindole (PubChem CID 59657118) has the molecular formula C39H50ClN2+ and a molecular weight of 582.30 g/mol. Its IUPAC name is (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3,6-trimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3,6-trimethylindole.

Molecular Properties

• Compound Name: (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3,6-trimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3,6-trimethylindole
• PubChem CID: 59657118
• Molecular Formula: C39H50ClN2+
• Molecular Weight: 582.30 g/mol
• Exact Mass: 581.37
• IUPAC Name: (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3,6-trimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3,6-trimethylindole
• SMILES: CCCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CCCC)c4cc(C)ccc4C3(C)C)=C2Cl)C(C)(C)c2ccc(C)cc21
• InChI: InChI=1S/C39H50ClN2/c1-9-11-23-41-33-25-27(3)13-19-31(33)38(5,6)35(41)21-17-29-15-16-30(37(29)40)18-22-36-39(7,8)32-20-14-28(4)26-34(32)42(36)24-12-10-2/h13-14,17-22,25-26H,9-12,15-16,23-24H2,1-8H3/q+1
• InChIKey: JIBHAQSRBOVLID-UHFFFAOYSA-N
• XLogP: 10.73
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.30
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'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-3,3,6-trimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3,6-trimethylindole?

The IUPAC name of (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3,6-trimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3,6-trimethylindole (CID 59657118) is (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3,6-trimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3,6-trimethylindole.

What is the SMILES notation for (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3,6-trimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3,6-trimethylindole?

The canonical SMILES for (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3,6-trimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3,6-trimethylindole is CCCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CCCC)c4cc(C)ccc4C3(C)C)=C2Cl)C(C)(C)c2ccc(C)cc21.

What is the InChIKey of (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3,6-trimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3,6-trimethylindole?

The InChIKey is JIBHAQSRBOVLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50ClN2/c1-9-11-23-41-33-25-27(3)13-19-31(33)38(5,6)35(41)21-17-29-15-16-30(37(29)40)18-22-36-39(7,8)32-20-14-28(4)26-34(32)42(36)24-12-10-2/h13-14,17-22,25-26H,9-12,15-16,23-24H2,1-8H3/q+1.

What are the key properties of (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3,6-trimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3,6-trimethylindole?

(2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3,6-trimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3,6-trimethylindole has a molecular weight of 582.30 g/mol, XLogP of 10.73, 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-3,3,6-trimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3,6-trimethylindole is sourced from PubChem (CID 59657118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).