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

C16H30ClN — CID 171615281

IUPAC1-nonyl-3-propyl-1H-pyrrol-1-ium chloride
SMILESCCCCCCCCC[NH+]1C=CC(CCC)=C1.[Cl-]
InChIInChI=1S/C16H29N.ClH/c1-3-5-6-7-8-9-10-13-17-14-12-16(15-17)11-4-2;/h12,14-15H,3-11,13H2,1-2H3;1H
InChIKeyKHKFRJAGCCZZTE-UHFFFAOYSA-N
MW271.88 g/mol
LogP0.84
Rot. Bonds10

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

1-nonyl-3-propyl-1H-pyrrol-1-ium chloride (PubChem CID 171615281) has the molecular formula C16H30ClN and a molecular weight of 271.88 g/mol. Its IUPAC name is 1-nonyl-3-propyl-1H-pyrrol-1-ium chloride.

Molecular Properties

Compound Name1-nonyl-3-propyl-1H-pyrrol-1-ium chloride
PubChem CID171615281
Molecular FormulaC16H30ClN
Molecular Weight271.88 g/mol
Exact Mass271.21
IUPAC Name1-nonyl-3-propyl-1H-pyrrol-1-ium chloride
SMILESCCCCCCCCC[NH+]1C=CC(CCC)=C1.[Cl-]
InChIInChI=1S/C16H29N.ClH/c1-3-5-6-7-8-9-10-13-17-14-12-16(15-17)11-4-2;/h12,14-15H,3-11,13H2,1-2H3;1H
InChIKeyKHKFRJAGCCZZTE-UHFFFAOYSA-N
XLogP0.84
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.88
LogP ≤ 50.84
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-nonyl-3-propyl-1H-pyrrol-1-ium chloride?
The IUPAC name of 1-nonyl-3-propyl-1H-pyrrol-1-ium chloride (CID 171615281) is 1-nonyl-3-propyl-1H-pyrrol-1-ium chloride.
What is the SMILES notation for 1-nonyl-3-propyl-1H-pyrrol-1-ium chloride?
The canonical SMILES for 1-nonyl-3-propyl-1H-pyrrol-1-ium chloride is CCCCCCCCC[NH+]1C=CC(CCC)=C1.[Cl-].
What is the InChIKey of 1-nonyl-3-propyl-1H-pyrrol-1-ium chloride?
The InChIKey is KHKFRJAGCCZZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N.ClH/c1-3-5-6-7-8-9-10-13-17-14-12-16(15-17)11-4-2;/h12,14-15H,3-11,13H2,1-2H3;1H.
What are the key properties of 1-nonyl-3-propyl-1H-pyrrol-1-ium chloride?
1-nonyl-3-propyl-1H-pyrrol-1-ium chloride has a molecular weight of 271.88 g/mol, XLogP of 0.84, 10 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nonyl-3-propyl-1H-pyrrol-1-ium chloride is sourced from PubChem (CID 171615281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).