1-cyclopropyl-4-phenylpyridin-1-ium chloride

C14H14ClN — CID 71347666

IUPAC1-cyclopropyl-4-phenylpyridin-1-ium chloride
SMILES[Cl-].c1ccc(-c2cc[n+](C3CC3)cc2)cc1
InChIInChI=1S/C14H14N.ClH/c1-2-4-12(5-3-1)13-8-10-15(11-9-13)14-6-7-14;/h1-5,8-11,14H,6-7H2;1H/q+1;/p-1
InChIKeyUFBWTEYRSITPCI-UHFFFAOYSA-M
MW231.73 g/mol
LogP-0.02
Rot. Bonds2

About 1-cyclopropyl-4-phenylpyridin-1-ium chloride

1-cyclopropyl-4-phenylpyridin-1-ium chloride (PubChem CID 71347666) has the molecular formula C14H14ClN and a molecular weight of 231.73 g/mol. Its IUPAC name is 1-cyclopropyl-4-phenylpyridin-1-ium chloride.

Molecular Properties

Compound Name1-cyclopropyl-4-phenylpyridin-1-ium chloride
PubChem CID71347666
Molecular FormulaC14H14ClN
Molecular Weight231.73 g/mol
Exact Mass231.08
IUPAC Name1-cyclopropyl-4-phenylpyridin-1-ium chloride
SMILES[Cl-].c1ccc(-c2cc[n+](C3CC3)cc2)cc1
InChIInChI=1S/C14H14N.ClH/c1-2-4-12(5-3-1)13-8-10-15(11-9-13)14-6-7-14;/h1-5,8-11,14H,6-7H2;1H/q+1;/p-1
InChIKeyUFBWTEYRSITPCI-UHFFFAOYSA-M
XLogP-0.02
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.73
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-phenylpyridin-1-ium chloride?
The IUPAC name of 1-cyclopropyl-4-phenylpyridin-1-ium chloride (CID 71347666) is 1-cyclopropyl-4-phenylpyridin-1-ium chloride.
What is the SMILES notation for 1-cyclopropyl-4-phenylpyridin-1-ium chloride?
The canonical SMILES for 1-cyclopropyl-4-phenylpyridin-1-ium chloride is [Cl-].c1ccc(-c2cc[n+](C3CC3)cc2)cc1.
What is the InChIKey of 1-cyclopropyl-4-phenylpyridin-1-ium chloride?
The InChIKey is UFBWTEYRSITPCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14N.ClH/c1-2-4-12(5-3-1)13-8-10-15(11-9-13)14-6-7-14;/h1-5,8-11,14H,6-7H2;1H/q+1;/p-1.
What are the key properties of 1-cyclopropyl-4-phenylpyridin-1-ium chloride?
1-cyclopropyl-4-phenylpyridin-1-ium chloride has a molecular weight of 231.73 g/mol, XLogP of -0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-phenylpyridin-1-ium chloride is sourced from PubChem (CID 71347666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).