3-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[4-(2-carboxyethyl)phenyl]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-trimethylazanium

C49H63N3O2+2 — CID 122536665

IUPAC3-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[4-(2-carboxyethyl)phenyl]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-trimethylazanium
SMILESCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC[N+](C)(C)C)c4ccccc4C3(C)C)=C2c2ccc(CCC(=O)O)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C49H62N3O2/c1-9-10-33-50-42-21-13-11-19-40(42)48(2,3)44(50)30-28-37-17-15-18-38(47(37)39-26-23-36(24-27-39)25-32-46(53)54)29-31-45-49(4,5)41-20-12-14-22-43(41)51(45)34-16-35-52(6,7)8/h11-14,19-24,26-31H,9-10,15-18,25,32-35H2,1-8H3/q+1/p+1
InChIKeyQRWJGOGAKWAWGB-UHFFFAOYSA-O
MW726.06 g/mol
LogP10.78
Rot. Bonds14

About 3-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[4-(2-carboxyethyl)phenyl]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-trimethylazanium

3-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[4-(2-carboxyethyl)phenyl]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-trimethylazanium (PubChem CID 122536665) has the molecular formula C49H63N3O2+2 and a molecular weight of 726.06 g/mol. Its IUPAC name is 3-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[4-(2-carboxyethyl)phenyl]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[4-(2-carboxyethyl)phenyl]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-trimethylazanium
PubChem CID122536665
Molecular FormulaC49H63N3O2+2
Molecular Weight726.06 g/mol
Exact Mass725.49
IUPAC Name3-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[4-(2-carboxyethyl)phenyl]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-trimethylazanium
SMILESCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC[N+](C)(C)C)c4ccccc4C3(C)C)=C2c2ccc(CCC(=O)O)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C49H62N3O2/c1-9-10-33-50-42-21-13-11-19-40(42)48(2,3)44(50)30-28-37-17-15-18-38(47(37)39-26-23-36(24-27-39)25-32-46(53)54)29-31-45-49(4,5)41-20-12-14-22-43(41)51(45)34-16-35-52(6,7)8/h11-14,19-24,26-31H,9-10,15-18,25,32-35H2,1-8H3/q+1/p+1
InChIKeyQRWJGOGAKWAWGB-UHFFFAOYSA-O
XLogP10.78
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.06
LogP ≤ 510.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[4-(2-carboxyethyl)phenyl]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-trimethylazanium 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

3-[2-[(E)-2-[(3E)-2-[4-(2-carboxyethyl)phenyl]-3-[(2E)-2-(1-heptyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-trimethylazanium;ethane
CID 170609293
2-[2-[2-[4-(2-carboxyethyl)phenyl]-3-[2-[3,3-dimethyl-5-methylsulfonyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indole-5-sulfonate
CID 159739126
sodium 3-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-carboxyphenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
CID 160904636
4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-methylphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 126665405
3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]phenyl]propanoic acid
CID 122534772
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
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
1-ethyl-2-[2-[3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole
CID 174060146
3-[4-[(6E)-6-[(2E)-2-(1-butyl-5-methoxy-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(5-methoxy-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]phenyl]-N-methylpropanamide
CID 118579369
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
3-[(2E)-2-[(2E)-2-[2-anilino-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
CID 122534681
1-butyl-2-[(2Z)-2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole
CID 123703056

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[4-(2-carboxyethyl)phenyl]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-trimethylazanium?
The IUPAC name of 3-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[4-(2-carboxyethyl)phenyl]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-trimethylazanium (CID 122536665) is 3-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[4-(2-carboxyethyl)phenyl]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-trimethylazanium.
What is the SMILES notation for 3-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[4-(2-carboxyethyl)phenyl]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-trimethylazanium?
The canonical SMILES for 3-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[4-(2-carboxyethyl)phenyl]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-trimethylazanium is CCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC[N+](C)(C)C)c4ccccc4C3(C)C)=C2c2ccc(CCC(=O)O)cc2)C(C)(C)c2ccccc21.
What is the InChIKey of 3-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[4-(2-carboxyethyl)phenyl]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-trimethylazanium?
The InChIKey is QRWJGOGAKWAWGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H62N3O2/c1-9-10-33-50-42-21-13-11-19-40(42)48(2,3)44(50)30-28-37-17-15-18-38(47(37)39-26-23-36(24-27-39)25-32-46(53)54)29-31-45-49(4,5)41-20-12-14-22-43(41)51(45)34-16-35-52(6,7)8/h11-14,19-24,26-31H,9-10,15-18,25,32-35H2,1-8H3/q+1/p+1.
What are the key properties of 3-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[4-(2-carboxyethyl)phenyl]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-trimethylazanium?
3-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[4-(2-carboxyethyl)phenyl]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-trimethylazanium has a molecular weight of 726.06 g/mol, XLogP of 10.78, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[4-(2-carboxyethyl)phenyl]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-trimethylazanium is sourced from PubChem (CID 122536665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).