1-hexadecyl-1H-pyrrol-1-ium chloride

C20H38ClN — CID 141483333

IUPAC1-hexadecyl-1H-pyrrol-1-ium chloride
SMILESCCCCCCCCCCCCCCCC[NH+]1C=CC=C1.[Cl-]
InChIInChI=1S/C20H37N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20-21;/h16-17,19-20H,2-15,18H2,1H3;1H
InChIKeyBQJTWCUPGGBEAS-UHFFFAOYSA-N
MW327.98 g/mol
LogP2.40
Rot. Bonds15

About 1-hexadecyl-1H-pyrrol-1-ium chloride

1-hexadecyl-1H-pyrrol-1-ium chloride (PubChem CID 141483333) has the molecular formula C20H38ClN and a molecular weight of 327.98 g/mol. Its IUPAC name is 1-hexadecyl-1H-pyrrol-1-ium chloride.

Molecular Properties

Compound Name1-hexadecyl-1H-pyrrol-1-ium chloride
PubChem CID141483333
Molecular FormulaC20H38ClN
Molecular Weight327.98 g/mol
Exact Mass327.27
IUPAC Name1-hexadecyl-1H-pyrrol-1-ium chloride
SMILESCCCCCCCCCCCCCCCC[NH+]1C=CC=C1.[Cl-]
InChIInChI=1S/C20H37N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20-21;/h16-17,19-20H,2-15,18H2,1H3;1H
InChIKeyBQJTWCUPGGBEAS-UHFFFAOYSA-N
XLogP2.40
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.98
LogP ≤ 52.40
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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Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-1H-pyrrol-1-ium chloride?
The IUPAC name of 1-hexadecyl-1H-pyrrol-1-ium chloride (CID 141483333) is 1-hexadecyl-1H-pyrrol-1-ium chloride.
What is the SMILES notation for 1-hexadecyl-1H-pyrrol-1-ium chloride?
The canonical SMILES for 1-hexadecyl-1H-pyrrol-1-ium chloride is CCCCCCCCCCCCCCCC[NH+]1C=CC=C1.[Cl-].
What is the InChIKey of 1-hexadecyl-1H-pyrrol-1-ium chloride?
The InChIKey is BQJTWCUPGGBEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20-21;/h16-17,19-20H,2-15,18H2,1H3;1H.
What are the key properties of 1-hexadecyl-1H-pyrrol-1-ium chloride?
1-hexadecyl-1H-pyrrol-1-ium chloride has a molecular weight of 327.98 g/mol, XLogP of 2.40, 15 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-1H-pyrrol-1-ium chloride is sourced from PubChem (CID 141483333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).