1-butyl-1-hexylpyrrol-1-ium chloride

C14H26ClN — CID 171634023

IUPAC1-butyl-1-hexylpyrrol-1-ium chloride
SMILESCCCCCC[N+]1(CCCC)C=CC=C1.[Cl-]
InChIInChI=1S/C14H26N.ClH/c1-3-5-7-8-12-15(11-6-4-2)13-9-10-14-15;/h9-10,13-14H,3-8,11-12H2,1-2H3;1H/q+1;/p-1
InChIKeyHKEFKVWOZFNQOH-UHFFFAOYSA-M
MW243.82 g/mol
LogP1.23
Rot. Bonds8

About 1-butyl-1-hexylpyrrol-1-ium chloride

1-butyl-1-hexylpyrrol-1-ium chloride (PubChem CID 171634023) has the molecular formula C14H26ClN and a molecular weight of 243.82 g/mol. Its IUPAC name is 1-butyl-1-hexylpyrrol-1-ium chloride.

Molecular Properties

Compound Name1-butyl-1-hexylpyrrol-1-ium chloride
PubChem CID171634023
Molecular FormulaC14H26ClN
Molecular Weight243.82 g/mol
Exact Mass243.18
IUPAC Name1-butyl-1-hexylpyrrol-1-ium chloride
SMILESCCCCCC[N+]1(CCCC)C=CC=C1.[Cl-]
InChIInChI=1S/C14H26N.ClH/c1-3-5-7-8-12-15(11-6-4-2)13-9-10-14-15;/h9-10,13-14H,3-8,11-12H2,1-2H3;1H/q+1;/p-1
InChIKeyHKEFKVWOZFNQOH-UHFFFAOYSA-M
XLogP1.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.82
LogP ≤ 51.23
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'}

Analyze 1-butyl-1-hexylpyrrol-1-ium chloride 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-hexyl-1-octylpyrrol-1-ium
CID 90987302
1-heptyl-1-methylpyrrol-1-ium cyanide
CID 171615710
1-butyl-1-methyl-2H-pyridin-1-ium chloride
CID 19979781
undecane chloride
CID 19736895
1-butyl-1-methylpyrrol-1-ium bromide
CID 141263825
1-[(1-hexadecylpyrrol-1-ium-1-yl)methyl]pyrrolidin-2-one;1-[(1-octadecylpyrrolidin-1-ium-1-yl)methyl]pyrrolidin-2-one;dichloride
CID 67875864
azanium;dodecane;chloride
CID 172693740
magnesium;undecane;dichloride
CID 175829094
azanium;octacosane;chloride
CID 172810874
heptahectane
CID 123338944
dopentacontahectane
CID 23391374
hexacosane;octacosane
CID 158944700

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-hexylpyrrol-1-ium chloride?
The IUPAC name of 1-butyl-1-hexylpyrrol-1-ium chloride (CID 171634023) is 1-butyl-1-hexylpyrrol-1-ium chloride.
What is the SMILES notation for 1-butyl-1-hexylpyrrol-1-ium chloride?
The canonical SMILES for 1-butyl-1-hexylpyrrol-1-ium chloride is CCCCCC[N+]1(CCCC)C=CC=C1.[Cl-].
What is the InChIKey of 1-butyl-1-hexylpyrrol-1-ium chloride?
The InChIKey is HKEFKVWOZFNQOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H26N.ClH/c1-3-5-7-8-12-15(11-6-4-2)13-9-10-14-15;/h9-10,13-14H,3-8,11-12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-1-hexylpyrrol-1-ium chloride?
1-butyl-1-hexylpyrrol-1-ium chloride has a molecular weight of 243.82 g/mol, XLogP of 1.23, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-hexylpyrrol-1-ium chloride is sourced from PubChem (CID 171634023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).