6-[2-[(E)-2-[(5E)-5-[(2E)-2-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)ethylidene]-4-chloro-2H-thiopyran-3-yl]ethenyl]-5-chloro-3,3-dimethylindol-1-ium-1-yl]hexanoic acid

C39H46Cl3N2O2S+ — CID 171626758

IUPAC6-[2-[(E)-2-[(5E)-5-[(2E)-2-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)ethylidene]-4-chloro-2H-thiopyran-3-yl]ethenyl]-5-chloro-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
SMILESCCCCN1/C(=C/C=C2\CSCC(/C=C/C3=[N+](CCCCCC(=O)O)c4ccc(Cl)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(Cl)ccc21
InChIInChI=1S/C39H45Cl3N2O2S/c1-6-7-20-43-32-16-14-28(40)22-30(32)38(2,3)34(43)18-12-26-24-47-25-27(37(26)42)13-19-35-39(4,5)31-23-29(41)15-17-33(31)44(35)21-10-8-9-11-36(45)46/h12-19,22-23H,6-11,20-21,24-25H2,1-5H3/p+1
InChIKeyKEVLIIHSMMXFCI-UHFFFAOYSA-O
MW713.23 g/mol
LogP11.22
Rot. Bonds12

About 6-[2-[(E)-2-[(5E)-5-[(2E)-2-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)ethylidene]-4-chloro-2H-thiopyran-3-yl]ethenyl]-5-chloro-3,3-dimethylindol-1-ium-1-yl]hexanoic acid

6-[2-[(E)-2-[(5E)-5-[(2E)-2-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)ethylidene]-4-chloro-2H-thiopyran-3-yl]ethenyl]-5-chloro-3,3-dimethylindol-1-ium-1-yl]hexanoic acid (PubChem CID 171626758) has the molecular formula C39H46Cl3N2O2S+ and a molecular weight of 713.23 g/mol. Its IUPAC name is 6-[2-[(E)-2-[(5E)-5-[(2E)-2-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)ethylidene]-4-chloro-2H-thiopyran-3-yl]ethenyl]-5-chloro-3,3-dimethylindol-1-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-[(E)-2-[(5E)-5-[(2E)-2-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)ethylidene]-4-chloro-2H-thiopyran-3-yl]ethenyl]-5-chloro-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
PubChem CID171626758
Molecular FormulaC39H46Cl3N2O2S+
Molecular Weight713.23 g/mol
Exact Mass711.23
IUPAC Name6-[2-[(E)-2-[(5E)-5-[(2E)-2-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)ethylidene]-4-chloro-2H-thiopyran-3-yl]ethenyl]-5-chloro-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
SMILESCCCCN1/C(=C/C=C2\CSCC(/C=C/C3=[N+](CCCCCC(=O)O)c4ccc(Cl)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(Cl)ccc21
InChIInChI=1S/C39H45Cl3N2O2S/c1-6-7-20-43-32-16-14-28(40)22-30(32)38(2,3)34(43)18-12-26-24-47-25-27(37(26)42)13-19-35-39(4,5)31-23-29(41)15-17-33(31)44(35)21-10-8-9-11-36(45)46/h12-19,22-23H,6-11,20-21,24-25H2,1-5H3/p+1
InChIKeyKEVLIIHSMMXFCI-UHFFFAOYSA-O
XLogP11.22
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.23
LogP ≤ 511.22
H-Bond Donors ≤ 51
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-[(E)-2-[(5E)-5-[(2E)-2-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)ethylidene]-4-chloro-2H-thiopyran-3-yl]ethenyl]-5-chloro-3,3-dimethylindol-1-ium-1-yl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-5-chloro-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-2H-pyran-5-ylidene]ethylidene]-5-chloro-3,3-dimethylindol-1-yl]hexanoic acid
CID 171626749
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
3-[(2E)-5-chloro-2-[(2E)-2-[2-chloro-3-[(E)-2-(5-chloro-3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 153427899
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;ethane
CID 178164263
4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 58332507
(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
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
(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-[2-[7-[1-(5-carboxypentyl)-3,3,5-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid
CID 175117514
6-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]-N-methylhexanamide
CID 160932542
4-[2-[2-[2-chloro-3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid
CID 76584105

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(E)-2-[(5E)-5-[(2E)-2-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)ethylidene]-4-chloro-2H-thiopyran-3-yl]ethenyl]-5-chloro-3,3-dimethylindol-1-ium-1-yl]hexanoic acid?
The IUPAC name of 6-[2-[(E)-2-[(5E)-5-[(2E)-2-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)ethylidene]-4-chloro-2H-thiopyran-3-yl]ethenyl]-5-chloro-3,3-dimethylindol-1-ium-1-yl]hexanoic acid (CID 171626758) is 6-[2-[(E)-2-[(5E)-5-[(2E)-2-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)ethylidene]-4-chloro-2H-thiopyran-3-yl]ethenyl]-5-chloro-3,3-dimethylindol-1-ium-1-yl]hexanoic acid.
What is the SMILES notation for 6-[2-[(E)-2-[(5E)-5-[(2E)-2-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)ethylidene]-4-chloro-2H-thiopyran-3-yl]ethenyl]-5-chloro-3,3-dimethylindol-1-ium-1-yl]hexanoic acid?
The canonical SMILES for 6-[2-[(E)-2-[(5E)-5-[(2E)-2-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)ethylidene]-4-chloro-2H-thiopyran-3-yl]ethenyl]-5-chloro-3,3-dimethylindol-1-ium-1-yl]hexanoic acid is CCCCN1/C(=C/C=C2\CSCC(/C=C/C3=[N+](CCCCCC(=O)O)c4ccc(Cl)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(Cl)ccc21.
What is the InChIKey of 6-[2-[(E)-2-[(5E)-5-[(2E)-2-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)ethylidene]-4-chloro-2H-thiopyran-3-yl]ethenyl]-5-chloro-3,3-dimethylindol-1-ium-1-yl]hexanoic acid?
The InChIKey is KEVLIIHSMMXFCI-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H45Cl3N2O2S/c1-6-7-20-43-32-16-14-28(40)22-30(32)38(2,3)34(43)18-12-26-24-47-25-27(37(26)42)13-19-35-39(4,5)31-23-29(41)15-17-33(31)44(35)21-10-8-9-11-36(45)46/h12-19,22-23H,6-11,20-21,24-25H2,1-5H3/p+1.
What are the key properties of 6-[2-[(E)-2-[(5E)-5-[(2E)-2-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)ethylidene]-4-chloro-2H-thiopyran-3-yl]ethenyl]-5-chloro-3,3-dimethylindol-1-ium-1-yl]hexanoic acid?
6-[2-[(E)-2-[(5E)-5-[(2E)-2-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)ethylidene]-4-chloro-2H-thiopyran-3-yl]ethenyl]-5-chloro-3,3-dimethylindol-1-ium-1-yl]hexanoic acid has a molecular weight of 713.23 g/mol, XLogP of 11.22, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(E)-2-[(5E)-5-[(2E)-2-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)ethylidene]-4-chloro-2H-thiopyran-3-yl]ethenyl]-5-chloro-3,3-dimethylindol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 171626758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).