1-hexyl-1-octylpyrrol-1-ium

C18H34N+ — CID 90987302

IUPAC1-hexyl-1-octylpyrrol-1-ium
SMILESCCCCCCCC[N+]1(CCCCCC)C=CC=C1
InChIInChI=1S/C18H34N/c1-3-5-7-9-10-12-16-19(17-13-14-18-19)15-11-8-6-4-2/h13-14,17-18H,3-12,15-16H2,1-2H3/q+1
InChIKeyGQXGYHHTKPAVGY-UHFFFAOYSA-N
MW264.48 g/mol
LogP5.78
Rot. Bonds12

About 1-hexyl-1-octylpyrrol-1-ium

1-hexyl-1-octylpyrrol-1-ium (PubChem CID 90987302) has the molecular formula C18H34N+ and a molecular weight of 264.48 g/mol. Its IUPAC name is 1-hexyl-1-octylpyrrol-1-ium.

Molecular Properties

Compound Name1-hexyl-1-octylpyrrol-1-ium
PubChem CID90987302
Molecular FormulaC18H34N+
Molecular Weight264.48 g/mol
Exact Mass264.27
IUPAC Name1-hexyl-1-octylpyrrol-1-ium
SMILESCCCCCCCC[N+]1(CCCCCC)C=CC=C1
InChIInChI=1S/C18H34N/c1-3-5-7-9-10-12-16-19(17-13-14-18-19)15-11-8-6-4-2/h13-14,17-18H,3-12,15-16H2,1-2H3/q+1
InChIKeyGQXGYHHTKPAVGY-UHFFFAOYSA-N
XLogP5.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.48
LogP ≤ 55.78
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_2', 'substructure': 'N/A'}

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Related Compounds

1-butyl-1-hexylpyrrol-1-ium chloride
CID 171634023
1-heptyl-1-methylpyrrol-1-ium cyanide
CID 171615710
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
decane;heptane
CID 159049036
henoctacontane
CID 22086342
CID 161246447
CID 161246447
triacontane
CID 12535
dictane
CID 19848341
dohexacontane
CID 522644

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-1-octylpyrrol-1-ium?
The IUPAC name of 1-hexyl-1-octylpyrrol-1-ium (CID 90987302) is 1-hexyl-1-octylpyrrol-1-ium.
What is the SMILES notation for 1-hexyl-1-octylpyrrol-1-ium?
The canonical SMILES for 1-hexyl-1-octylpyrrol-1-ium is CCCCCCCC[N+]1(CCCCCC)C=CC=C1.
What is the InChIKey of 1-hexyl-1-octylpyrrol-1-ium?
The InChIKey is GQXGYHHTKPAVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N/c1-3-5-7-9-10-12-16-19(17-13-14-18-19)15-11-8-6-4-2/h13-14,17-18H,3-12,15-16H2,1-2H3/q+1.
What are the key properties of 1-hexyl-1-octylpyrrol-1-ium?
1-hexyl-1-octylpyrrol-1-ium has a molecular weight of 264.48 g/mol, XLogP of 5.78, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-1-octylpyrrol-1-ium is sourced from PubChem (CID 90987302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).