6-[2-[2-[3-[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 75089758

IUPAC6-[2-[2-[3-[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
SMILESCC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCCC(=O)O)c4ccccc4C3(C)C)=C2Cl)N(CCCCCC(=O)O)c2ccccc21.[Br-]
InChIInChI=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
InChIKeySBSLCJXMLMGYFH-UHFFFAOYSA-N
MW764.24 g/mol
LogP7.20
Rot. Bonds15

About 6-[2-[2-[3-[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-[2-[2-[3-[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 75089758) has the molecular formula C42H52BrClN2O4 and a molecular weight of 764.24 g/mol. Its IUPAC name is 6-[2-[2-[3-[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 Name6-[2-[2-[3-[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 CID75089758
Molecular FormulaC42H52BrClN2O4
Molecular Weight764.24 g/mol
Exact Mass762.28
IUPAC Name6-[2-[2-[3-[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
SMILESCC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCCC(=O)O)c4ccccc4C3(C)C)=C2Cl)N(CCCCCC(=O)O)c2ccccc21.[Br-]
InChIInChI=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
InChIKeySBSLCJXMLMGYFH-UHFFFAOYSA-N
XLogP7.20
TPSA80.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.24
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[2-[2-[3-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[3-[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-[2-[2-[3-[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 75089758) is 6-[2-[2-[3-[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-[2-[2-[3-[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-[2-[2-[3-[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(=CC=C2CCCC(C=CC3=[N+](CCCCCC(=O)O)c4ccccc4C3(C)C)=C2Cl)N(CCCCCC(=O)O)c2ccccc21.[Br-].
What is the InChIKey of 6-[2-[2-[3-[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-[2-[2-[3-[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-[2-[2-[3-[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-[2-[2-[3-[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 75089758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).