1-pentyl-3-propyl-1H-pyrrol-1-ium chloride

C12H22ClN — CID 171615850

IUPAC1-pentyl-3-propyl-1H-pyrrol-1-ium chloride
SMILESCCCCC[NH+]1C=CC(CCC)=C1.[Cl-]
InChIInChI=1S/C12H21N.ClH/c1-3-5-6-9-13-10-8-12(11-13)7-4-2;/h8,10-11H,3-7,9H2,1-2H3;1H
InChIKeyOJRDEZJSJYVPHQ-UHFFFAOYSA-N
MW215.77 g/mol
LogP-0.72
Rot. Bonds6

About 1-pentyl-3-propyl-1H-pyrrol-1-ium chloride

1-pentyl-3-propyl-1H-pyrrol-1-ium chloride (PubChem CID 171615850) has the molecular formula C12H22ClN and a molecular weight of 215.77 g/mol. Its IUPAC name is 1-pentyl-3-propyl-1H-pyrrol-1-ium chloride.

Molecular Properties

Compound Name1-pentyl-3-propyl-1H-pyrrol-1-ium chloride
PubChem CID171615850
Molecular FormulaC12H22ClN
Molecular Weight215.77 g/mol
Exact Mass215.14
IUPAC Name1-pentyl-3-propyl-1H-pyrrol-1-ium chloride
SMILESCCCCC[NH+]1C=CC(CCC)=C1.[Cl-]
InChIInChI=1S/C12H21N.ClH/c1-3-5-6-9-13-10-8-12(11-13)7-4-2;/h8,10-11H,3-7,9H2,1-2H3;1H
InChIKeyOJRDEZJSJYVPHQ-UHFFFAOYSA-N
XLogP-0.72
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.77
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-nonyl-3-propyl-1H-pyrrol-1-ium chloride
CID 171615281
1-pentyl-3-propyl-1H-pyrrol-1-ium fluoride
CID 171616047
1-octyl-3-propyl-1H-pyrrol-1-ium acetate
CID 171615725
3-butyl-1-octyl-1H-pyrrol-1-ium;methanesulfonate
CID 171615359
1-ethyl-3-propyl-1H-pyrrol-1-ium chloride
CID 171616063
3-butyl-1-propyl-1H-pyrrol-1-ium fluoride
CID 171615491
1-butyl-3-ethyl-1H-pyrrol-1-ium fluoride
CID 171615941
1-butyl-3-ethyl-1H-pyrrol-1-ium cyanide
CID 171615738
1-decyl-3-ethyl-1H-pyrrol-1-ium;methanesulfonate
CID 171616171
1,3-dipropyl-1H-pyrrol-1-ium acetate
CID 171616059
3-butyl-1-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171615945
3-methyl-1-undecyl-1H-pyrrol-1-ium acetate
CID 171615989

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-3-propyl-1H-pyrrol-1-ium chloride?
The IUPAC name of 1-pentyl-3-propyl-1H-pyrrol-1-ium chloride (CID 171615850) is 1-pentyl-3-propyl-1H-pyrrol-1-ium chloride.
What is the SMILES notation for 1-pentyl-3-propyl-1H-pyrrol-1-ium chloride?
The canonical SMILES for 1-pentyl-3-propyl-1H-pyrrol-1-ium chloride is CCCCC[NH+]1C=CC(CCC)=C1.[Cl-].
What is the InChIKey of 1-pentyl-3-propyl-1H-pyrrol-1-ium chloride?
The InChIKey is OJRDEZJSJYVPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N.ClH/c1-3-5-6-9-13-10-8-12(11-13)7-4-2;/h8,10-11H,3-7,9H2,1-2H3;1H.
What are the key properties of 1-pentyl-3-propyl-1H-pyrrol-1-ium chloride?
1-pentyl-3-propyl-1H-pyrrol-1-ium chloride has a molecular weight of 215.77 g/mol, XLogP of -0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3-propyl-1H-pyrrol-1-ium chloride is sourced from PubChem (CID 171615850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).