1,1,2-trimethyl-3-octylbenzo[e]indol-3-ium

C23H32N+ — CID 11385361

IUPAC1,1,2-trimethyl-3-octylbenzo[e]indol-3-ium
SMILESCCCCCCCC[N+]1=C(C)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C23H32N/c1-5-6-7-8-9-12-17-24-18(2)23(3,4)22-20-14-11-10-13-19(20)15-16-21(22)24/h10-11,13-16H,5-9,12,17H2,1-4H3/q+1
InChIKeyPYKUTOFIXIZUQH-UHFFFAOYSA-N
MW322.52 g/mol
LogP6.60
Rot. Bonds7

About 1,1,2-trimethyl-3-octylbenzo[e]indol-3-ium

1,1,2-trimethyl-3-octylbenzo[e]indol-3-ium (PubChem CID 11385361) has the molecular formula C23H32N+ and a molecular weight of 322.52 g/mol. Its IUPAC name is 1,1,2-trimethyl-3-octylbenzo[e]indol-3-ium.

Molecular Properties

Compound Name1,1,2-trimethyl-3-octylbenzo[e]indol-3-ium
PubChem CID11385361
Molecular FormulaC23H32N+
Molecular Weight322.52 g/mol
Exact Mass322.25
IUPAC Name1,1,2-trimethyl-3-octylbenzo[e]indol-3-ium
SMILESCCCCCCCC[N+]1=C(C)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C23H32N/c1-5-6-7-8-9-12-17-24-18(2)23(3,4)22-20-14-11-10-13-19(20)15-16-21(22)24/h10-11,13-16H,5-9,12,17H2,1-4H3/q+1
InChIKeyPYKUTOFIXIZUQH-UHFFFAOYSA-N
XLogP6.60
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.52
LogP ≤ 56.60
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

3-hexyl-1,1,2-trimethylbenzo[e]indol-3-ium
CID 23558525
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-octylindol-1-ium iodide
CID 71331419
2,3,3-trimethyl-1-octadecylindol-1-ium iodide
CID 10875210

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trimethyl-3-octylbenzo[e]indol-3-ium?
The IUPAC name of 1,1,2-trimethyl-3-octylbenzo[e]indol-3-ium (CID 11385361) is 1,1,2-trimethyl-3-octylbenzo[e]indol-3-ium.
What is the SMILES notation for 1,1,2-trimethyl-3-octylbenzo[e]indol-3-ium?
The canonical SMILES for 1,1,2-trimethyl-3-octylbenzo[e]indol-3-ium is CCCCCCCC[N+]1=C(C)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of 1,1,2-trimethyl-3-octylbenzo[e]indol-3-ium?
The InChIKey is PYKUTOFIXIZUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N/c1-5-6-7-8-9-12-17-24-18(2)23(3,4)22-20-14-11-10-13-19(20)15-16-21(22)24/h10-11,13-16H,5-9,12,17H2,1-4H3/q+1.
What are the key properties of 1,1,2-trimethyl-3-octylbenzo[e]indol-3-ium?
1,1,2-trimethyl-3-octylbenzo[e]indol-3-ium has a molecular weight of 322.52 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trimethyl-3-octylbenzo[e]indol-3-ium is sourced from PubChem (CID 11385361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).