3-butyl-1,1,2-trimethylbenzo[e]indol-3-ium bromide

C19H24BrN — CID 46784039

IUPAC3-butyl-1,1,2-trimethylbenzo[e]indol-3-ium bromide
SMILESCCCC[N+]1=C(C)C(C)(C)c2c1ccc1ccccc21.[Br-]
InChIInChI=1S/C19H24N.BrH/c1-5-6-13-20-14(2)19(3,4)18-16-10-8-7-9-15(16)11-12-17(18)20;/h7-12H,5-6,13H2,1-4H3;1H/q+1;/p-1
InChIKeyKUYUYUFBCCMCQW-UHFFFAOYSA-M
MW346.31 g/mol
LogP2.04
Rot. Bonds3

About 3-butyl-1,1,2-trimethylbenzo[e]indol-3-ium bromide

3-butyl-1,1,2-trimethylbenzo[e]indol-3-ium bromide (PubChem CID 46784039) has the molecular formula C19H24BrN and a molecular weight of 346.31 g/mol. Its IUPAC name is 3-butyl-1,1,2-trimethylbenzo[e]indol-3-ium bromide.

Molecular Properties

Compound Name3-butyl-1,1,2-trimethylbenzo[e]indol-3-ium bromide
PubChem CID46784039
Molecular FormulaC19H24BrN
Molecular Weight346.31 g/mol
Exact Mass345.11
IUPAC Name3-butyl-1,1,2-trimethylbenzo[e]indol-3-ium bromide
SMILESCCCC[N+]1=C(C)C(C)(C)c2c1ccc1ccccc21.[Br-]
InChIInChI=1S/C19H24N.BrH/c1-5-6-13-20-14(2)19(3,4)18-16-10-8-7-9-15(16)11-12-17(18)20;/h7-12H,5-6,13H2,1-4H3;1H/q+1;/p-1
InChIKeyKUYUYUFBCCMCQW-UHFFFAOYSA-M
XLogP2.04
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-butyl-1,1,2-trimethylbenzo[e]indol-3-ium bromide 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

1,1,2-trimethyl-3-octylbenzo[e]indol-3-ium
CID 11385361
3-hexyl-1,1,2-trimethylbenzo[e]indol-3-ium
CID 23558525
5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentan-1-ol
CID 20650910
1,1,2-trimethyl-3-(3-sulfanyloxypropyl)benzo[e]indol-3-ium
CID 18343753
3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propanoic acid bromide
CID 10981305
2-[3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propyl]isoindole-1,3-dione bromide
CID 23283808
10-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)decanoic acid
CID 53259066
6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hexanoic acid
CID 10862345
methyl 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentanoate bromide
CID 53259232
1-butyl-2,3,3-trimethylindol-1-ium bromide
CID 71698932
1,1,2,6,8-pentamethyl-3-pentylbenzo[e]indol-3-ium
CID 91467125
3-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-1,1,2-trimethylbenzo[e]indol-3-ium
CID 170215624

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1,1,2-trimethylbenzo[e]indol-3-ium bromide?
The IUPAC name of 3-butyl-1,1,2-trimethylbenzo[e]indol-3-ium bromide (CID 46784039) is 3-butyl-1,1,2-trimethylbenzo[e]indol-3-ium bromide.
What is the SMILES notation for 3-butyl-1,1,2-trimethylbenzo[e]indol-3-ium bromide?
The canonical SMILES for 3-butyl-1,1,2-trimethylbenzo[e]indol-3-ium bromide is CCCC[N+]1=C(C)C(C)(C)c2c1ccc1ccccc21.[Br-].
What is the InChIKey of 3-butyl-1,1,2-trimethylbenzo[e]indol-3-ium bromide?
The InChIKey is KUYUYUFBCCMCQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H24N.BrH/c1-5-6-13-20-14(2)19(3,4)18-16-10-8-7-9-15(16)11-12-17(18)20;/h7-12H,5-6,13H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 3-butyl-1,1,2-trimethylbenzo[e]indol-3-ium bromide?
3-butyl-1,1,2-trimethylbenzo[e]indol-3-ium bromide has a molecular weight of 346.31 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1,1,2-trimethylbenzo[e]indol-3-ium bromide is sourced from PubChem (CID 46784039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).