6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide

C42H52BrClN2O4 — CID 45100707

About 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide

6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide (PubChem CID 45100707) has the molecular formula C42H52BrClN2O4 and a molecular weight of 764.24 g/mol. Its IUPAC name is 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide.

Molecular Properties

• Compound Name: 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
• PubChem CID: 45100707
• Molecular Formula: C42H52BrClN2O4
• Molecular Weight: 764.24 g/mol
• Exact Mass: 762.28
• IUPAC Name: 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
• SMILES: CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCCC(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCCC(=O)O)c2ccccc21.[Br-]
• InChI: InChI=1S/C42H51ClN2O4.BrH/c1-41(2)32-18-9-11-20-34(32)44(28-13-5-7-22-38(46)47)36(41)26-24-30-16-15-17-31(40(30)43)25-27-37-42(3,4)33-19-10-12-21-35(33)45(37)29-14-6-8-23-39(48)49;/h9-12,18-21,24-27H,5-8,13-17,22-23,28-29H2,1-4H3,(H-,46,47,48,49);1H
• InChIKey: SBSLCJXMLMGYFH-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 80.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.24
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide?

The IUPAC name of 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide (CID 45100707) is 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide.

What is the SMILES notation for 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide?

The canonical SMILES for 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCCC(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCCC(=O)O)c2ccccc21.[Br-].

What is the InChIKey of 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide?

The InChIKey is SBSLCJXMLMGYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51ClN2O4.BrH/c1-41(2)32-18-9-11-20-34(32)44(28-13-5-7-22-38(46)47)36(41)26-24-30-16-15-17-31(40(30)43)25-27-37-42(3,4)33-19-10-12-21-35(33)45(37)29-14-6-8-23-39(48)49;/h9-12,18-21,24-27H,5-8,13-17,22-23,28-29H2,1-4H3,(H-,46,47,48,49);1H.

What are the key properties of 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide?

6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide has a molecular weight of 764.24 g/mol, XLogP of 7.20, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide is sourced from PubChem (CID 45100707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).