3-hexyl-1,1,2-trimethylbenzo[e]indol-3-ium

C21H28N+ — CID 23558525

IUPAC3-hexyl-1,1,2-trimethylbenzo[e]indol-3-ium
SMILESCCCCCC[N+]1=C(C)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C21H28N/c1-5-6-7-10-15-22-16(2)21(3,4)20-18-12-9-8-11-17(18)13-14-19(20)22/h8-9,11-14H,5-7,10,15H2,1-4H3/q+1
InChIKeyIISIBZGYARZGSA-UHFFFAOYSA-N
MW294.46 g/mol
LogP5.82
Rot. Bonds5

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

3-hexyl-1,1,2-trimethylbenzo[e]indol-3-ium (PubChem CID 23558525) has the molecular formula C21H28N+ and a molecular weight of 294.46 g/mol. Its IUPAC name is 3-hexyl-1,1,2-trimethylbenzo[e]indol-3-ium.

Molecular Properties

Compound Name3-hexyl-1,1,2-trimethylbenzo[e]indol-3-ium
PubChem CID23558525
Molecular FormulaC21H28N+
Molecular Weight294.46 g/mol
Exact Mass294.22
IUPAC Name3-hexyl-1,1,2-trimethylbenzo[e]indol-3-ium
SMILESCCCCCC[N+]1=C(C)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C21H28N/c1-5-6-7-10-15-22-16(2)21(3,4)20-18-12-9-8-11-17(18)13-14-19(20)22/h8-9,11-14H,5-7,10,15H2,1-4H3/q+1
InChIKeyIISIBZGYARZGSA-UHFFFAOYSA-N
XLogP5.82
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.46
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,1,2-trimethyl-3-octylbenzo[e]indol-3-ium
CID 11385361
3-butyl-1,1,2-trimethylbenzo[e]indol-3-ium bromide
CID 46784039
5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentan-1-ol
CID 20650910
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
1,1,2-trimethyl-3-(3-sulfanyloxypropyl)benzo[e]indol-3-ium
CID 18343753
methyl 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentanoate bromide
CID 53259232
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
1,1,2,6,8-pentamethyl-3-pentylbenzo[e]indol-3-ium
CID 91467125
2,3,3-trimethyl-1-octadecylindol-1-ium iodide
CID 10875210
2,3,3-trimethyl-1-octylindol-1-ium iodide
CID 71331419

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-1,1,2-trimethylbenzo[e]indol-3-ium?
The IUPAC name of 3-hexyl-1,1,2-trimethylbenzo[e]indol-3-ium (CID 23558525) is 3-hexyl-1,1,2-trimethylbenzo[e]indol-3-ium.
What is the SMILES notation for 3-hexyl-1,1,2-trimethylbenzo[e]indol-3-ium?
The canonical SMILES for 3-hexyl-1,1,2-trimethylbenzo[e]indol-3-ium is CCCCCC[N+]1=C(C)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of 3-hexyl-1,1,2-trimethylbenzo[e]indol-3-ium?
The InChIKey is IISIBZGYARZGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N/c1-5-6-7-10-15-22-16(2)21(3,4)20-18-12-9-8-11-17(18)13-14-19(20)22/h8-9,11-14H,5-7,10,15H2,1-4H3/q+1.
What are the key properties of 3-hexyl-1,1,2-trimethylbenzo[e]indol-3-ium?
3-hexyl-1,1,2-trimethylbenzo[e]indol-3-ium has a molecular weight of 294.46 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-1,1,2-trimethylbenzo[e]indol-3-ium is sourced from PubChem (CID 23558525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).