2-[(E)-2-[3-[(2E)-2-[5-acetyl-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-5-carboxylic acid

C41H50ClN2O9S2+ — CID 90918929

IUPAC2-[(E)-2-[3-[(2E)-2-[5-acetyl-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-5-carboxylic acid
SMILESCC(=O)c1ccc2c(c1)C(C)(C)/C(=C\C=C1CCCC(/C=C/C3=[N+](CCCCSOOO)c4ccc(C(=O)O)cc4C3(C)C)=C1Cl)N2CCCCSOOO
InChIInChI=1S/C41H49ClN2O9S2/c1-27(45)30-13-17-34-32(25-30)40(2,3)36(43(34)21-6-8-23-54-52-50-48)19-15-28-11-10-12-29(38(28)42)16-20-37-41(4,5)33-26-31(39(46)47)14-18-35(33)44(37)22-7-9-24-55-53-51-49/h13-20,25-26H,6-12,21-24H2,1-5H3,(H2-,46,47,48,49)/p+1
InChIKeyGOVUJLKXPZENOX-UHFFFAOYSA-O
MW814.44 g/mol
LogP10.50
Rot. Bonds19

About 2-[(E)-2-[3-[(2E)-2-[5-acetyl-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-5-carboxylic acid

2-[(E)-2-[3-[(2E)-2-[5-acetyl-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-5-carboxylic acid (PubChem CID 90918929) has the molecular formula C41H50ClN2O9S2+ and a molecular weight of 814.44 g/mol. Its IUPAC name is 2-[(E)-2-[3-[(2E)-2-[5-acetyl-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-5-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-[3-[(2E)-2-[5-acetyl-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-5-carboxylic acid
PubChem CID90918929
Molecular FormulaC41H50ClN2O9S2+
Molecular Weight814.44 g/mol
Exact Mass813.26
IUPAC Name2-[(E)-2-[3-[(2E)-2-[5-acetyl-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-5-carboxylic acid
SMILESCC(=O)c1ccc2c(c1)C(C)(C)/C(=C\C=C1CCCC(/C=C/C3=[N+](CCCCSOOO)c4ccc(C(=O)O)cc4C3(C)C)=C1Cl)N2CCCCSOOO
InChIInChI=1S/C41H49ClN2O9S2/c1-27(45)30-13-17-34-32(25-30)40(2,3)36(43(34)21-6-8-23-54-52-50-48)19-15-28-11-10-12-29(38(28)42)16-20-37-41(4,5)33-26-31(39(46)47)14-18-35(33)44(37)22-7-9-24-55-53-51-49/h13-20,25-26H,6-12,21-24H2,1-5H3,(H2-,46,47,48,49)/p+1
InChIKeyGOVUJLKXPZENOX-UHFFFAOYSA-O
XLogP10.50
TPSA138.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.44
LogP ≤ 510.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(E)-2-[3-[(2E)-2-[5-acetyl-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-5-carboxylic acid with MolForge

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Related Compounds

4-[5-carboxy-2-[2-[3-[2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;hydron
CID 74405888
sodium 4-[5-carboxy-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 178184112
2-[2-[3-[2-[5-carboxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid
CID 102528077
2-[2-[3-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-carboxylic acid
CID 78117466
(2E)-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-phenylethyl)indole-5-carboxylic acid
CID 23639272
6-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexan-1-ol
CID 74067961
potassium 4-[2-[2-[(3E)-2-chloro-3-[2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate
CID 59095364
5-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]pentanoic acid
CID 169279331
(2Z)-1-butyl-2-[(2Z)-2-[3-[(E)-2-(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid
CID 23639261
(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
(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
6-[(2E)-2-[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
CID 178184435

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[3-[(2E)-2-[5-acetyl-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-5-carboxylic acid?
The IUPAC name of 2-[(E)-2-[3-[(2E)-2-[5-acetyl-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-5-carboxylic acid (CID 90918929) is 2-[(E)-2-[3-[(2E)-2-[5-acetyl-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-5-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-[3-[(2E)-2-[5-acetyl-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-5-carboxylic acid?
The canonical SMILES for 2-[(E)-2-[3-[(2E)-2-[5-acetyl-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-5-carboxylic acid is CC(=O)c1ccc2c(c1)C(C)(C)/C(=C\C=C1CCCC(/C=C/C3=[N+](CCCCSOOO)c4ccc(C(=O)O)cc4C3(C)C)=C1Cl)N2CCCCSOOO.
What is the InChIKey of 2-[(E)-2-[3-[(2E)-2-[5-acetyl-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-5-carboxylic acid?
The InChIKey is GOVUJLKXPZENOX-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H49ClN2O9S2/c1-27(45)30-13-17-34-32(25-30)40(2,3)36(43(34)21-6-8-23-54-52-50-48)19-15-28-11-10-12-29(38(28)42)16-20-37-41(4,5)33-26-31(39(46)47)14-18-35(33)44(37)22-7-9-24-55-53-51-49/h13-20,25-26H,6-12,21-24H2,1-5H3,(H2-,46,47,48,49)/p+1.
What are the key properties of 2-[(E)-2-[3-[(2E)-2-[5-acetyl-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-5-carboxylic acid?
2-[(E)-2-[3-[(2E)-2-[5-acetyl-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-5-carboxylic acid has a molecular weight of 814.44 g/mol, XLogP of 10.50, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[3-[(2E)-2-[5-acetyl-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-5-carboxylic acid is sourced from PubChem (CID 90918929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).