1-(1-phenylpropyl)-4-propylpyridin-1-ium

C17H22N+ — CID 69394249

IUPAC1-(1-phenylpropyl)-4-propylpyridin-1-ium
SMILESCCCc1cc[n+](C(CC)c2ccccc2)cc1
InChIInChI=1S/C17H22N/c1-3-8-15-11-13-18(14-12-15)17(4-2)16-9-6-5-7-10-16/h5-7,9-14,17H,3-4,8H2,1-2H3/q+1
InChIKeyHBSHYBLGXZVILN-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.93
Rot. Bonds5

About 1-(1-phenylpropyl)-4-propylpyridin-1-ium

1-(1-phenylpropyl)-4-propylpyridin-1-ium (PubChem CID 69394249) has the molecular formula C17H22N+ and a molecular weight of 240.37 g/mol. Its IUPAC name is 1-(1-phenylpropyl)-4-propylpyridin-1-ium.

Molecular Properties

Compound Name1-(1-phenylpropyl)-4-propylpyridin-1-ium
PubChem CID69394249
Molecular FormulaC17H22N+
Molecular Weight240.37 g/mol
Exact Mass240.17
IUPAC Name1-(1-phenylpropyl)-4-propylpyridin-1-ium
SMILESCCCc1cc[n+](C(CC)c2ccccc2)cc1
InChIInChI=1S/C17H22N/c1-3-8-15-11-13-18(14-12-15)17(4-2)16-9-6-5-7-10-16/h5-7,9-14,17H,3-4,8H2,1-2H3/q+1
InChIKeyHBSHYBLGXZVILN-UHFFFAOYSA-N
XLogP3.93
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.93
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-(1-phenylpropyl)-4-propylpyridin-1-ium?
The IUPAC name of 1-(1-phenylpropyl)-4-propylpyridin-1-ium (CID 69394249) is 1-(1-phenylpropyl)-4-propylpyridin-1-ium.
What is the SMILES notation for 1-(1-phenylpropyl)-4-propylpyridin-1-ium?
The canonical SMILES for 1-(1-phenylpropyl)-4-propylpyridin-1-ium is CCCc1cc[n+](C(CC)c2ccccc2)cc1.
What is the InChIKey of 1-(1-phenylpropyl)-4-propylpyridin-1-ium?
The InChIKey is HBSHYBLGXZVILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N/c1-3-8-15-11-13-18(14-12-15)17(4-2)16-9-6-5-7-10-16/h5-7,9-14,17H,3-4,8H2,1-2H3/q+1.
What are the key properties of 1-(1-phenylpropyl)-4-propylpyridin-1-ium?
1-(1-phenylpropyl)-4-propylpyridin-1-ium has a molecular weight of 240.37 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylpropyl)-4-propylpyridin-1-ium is sourced from PubChem (CID 69394249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).