2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium

C31H29N2+ — CID 118403597

IUPAC2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium
SMILESCCn1c2ccccc2c2cc(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)ccc21
InChIInChI=1S/C31H29N2/c1-5-33-26-13-9-8-12-24(26)25-20-21(14-17-27(25)33)15-19-29-31(2,3)30-23-11-7-6-10-22(23)16-18-28(30)32(29)4/h6-20H,5H2,1-4H3/q+1
InChIKeyXQXYFSQTOYCNMV-UHFFFAOYSA-N
MW429.59 g/mol
LogP7.69
Rot. Bonds3

About 2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium

2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium (PubChem CID 118403597) has the molecular formula C31H29N2+ and a molecular weight of 429.59 g/mol. Its IUPAC name is 2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium.

Molecular Properties

Compound Name2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium
PubChem CID118403597
Molecular FormulaC31H29N2+
Molecular Weight429.59 g/mol
Exact Mass429.23
IUPAC Name2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium
SMILESCCn1c2ccccc2c2cc(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)ccc21
InChIInChI=1S/C31H29N2/c1-5-33-26-13-9-8-12-24(26)25-20-21(14-17-27(25)33)15-19-29-31(2,3)30-23-11-7-6-10-22(23)16-18-28(30)32(29)4/h6-20H,5H2,1-4H3/q+1
InChIKeyXQXYFSQTOYCNMV-UHFFFAOYSA-N
XLogP7.69
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium 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

bis(9-ethyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]carbazole);sulfate
CID 57354566
2-hydroxy-5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid
CID 88999310
9-ethyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole iodide
CID 171700207
2-[2-(9-ethylcarbazol-3-yl)ethenyl]benzo[g][1,3]benzothiazole
CID 4106372
2-[(E,3Z)-3-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium
CID 20659161
3-(3-bromoprop-1-enyl)-9-ethylcarbazole
CID 79324160
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]quinolin-8-ol
CID 102159828
9-ethyl-3-[2-[4-(2-pyridin-4-ylethenyl)phenyl]ethenyl]carbazole
CID 71403116
N,N-diphenyl-4-[5-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]aniline
CID 175504252
9-ethyl-3-[(E)-2-thiophen-2-ylethenyl]carbazole
CID 139207175
4-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 159329200
N,N-dimethyl-5-[5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine
CID 137119760

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium?
The IUPAC name of 2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium (CID 118403597) is 2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium.
What is the SMILES notation for 2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium?
The canonical SMILES for 2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium is CCn1c2ccccc2c2cc(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)ccc21.
What is the InChIKey of 2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium?
The InChIKey is XQXYFSQTOYCNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N2/c1-5-33-26-13-9-8-12-24(26)25-20-21(14-17-27(25)33)15-19-29-31(2,3)30-23-11-7-6-10-22(23)16-18-28(30)32(29)4/h6-20H,5H2,1-4H3/q+1.
What are the key properties of 2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium?
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium has a molecular weight of 429.59 g/mol, XLogP of 7.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium is sourced from PubChem (CID 118403597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).