1-(3-phenylpropyl)-3,4-dipropylpyridin-1-ium

C20H28N+ — CID 69395503

IUPAC1-(3-phenylpropyl)-3,4-dipropylpyridin-1-ium
SMILESCCCc1cc[n+](CCCc2ccccc2)cc1CCC
InChIInChI=1S/C20H28N/c1-3-9-19-14-16-21(17-20(19)10-4-2)15-8-13-18-11-6-5-7-12-18/h5-7,11-12,14,16-17H,3-4,8-10,13,15H2,1-2H3/q+1
InChIKeyGQXYAHIMZYSCHW-UHFFFAOYSA-N
MW282.45 g/mol
LogP4.51
Rot. Bonds8

About 1-(3-phenylpropyl)-3,4-dipropylpyridin-1-ium

1-(3-phenylpropyl)-3,4-dipropylpyridin-1-ium (PubChem CID 69395503) has the molecular formula C20H28N+ and a molecular weight of 282.45 g/mol. Its IUPAC name is 1-(3-phenylpropyl)-3,4-dipropylpyridin-1-ium.

Molecular Properties

Compound Name1-(3-phenylpropyl)-3,4-dipropylpyridin-1-ium
PubChem CID69395503
Molecular FormulaC20H28N+
Molecular Weight282.45 g/mol
Exact Mass282.22
IUPAC Name1-(3-phenylpropyl)-3,4-dipropylpyridin-1-ium
SMILESCCCc1cc[n+](CCCc2ccccc2)cc1CCC
InChIInChI=1S/C20H28N/c1-3-9-19-14-16-21(17-20(19)10-4-2)15-8-13-18-11-6-5-7-12-18/h5-7,11-12,14,16-17H,3-4,8-10,13,15H2,1-2H3/q+1
InChIKeyGQXYAHIMZYSCHW-UHFFFAOYSA-N
XLogP4.51
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 54.51
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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Related Compounds

3,4-dihexyl-1-(3-phenylpropyl)pyridin-1-ium
CID 69395347
3,4-didodecyl-1-(3-phenylpropyl)pyridin-1-ium
CID 69397188
1-hexyl-3,4-dipropylpyridin-1-ium
CID 69387593
1-heptyl-3,4-dipropylpyridin-1-ium
CID 69394774
1-heptyl-3,4-dioctadecylpyridin-1-ium
CID 69395112
3,4-diheptyl-1-pentylpyridin-1-ium
CID 69397631
1-butyl-3,4-didodecylpyridin-1-ium
CID 69389005
3,4-di(pentadecyl)-1-undecylpyridin-1-ium
CID 69389970
3,4-dioctyl-1-pentadecylpyridin-1-ium
CID 69391352
1-octadecyl-3,4-di(pentadecyl)pyridin-1-ium
CID 154154908
3,4-di(pentadecyl)-1-pentylpyridin-1-ium
CID 69392745
1-hexyl-3,4-dioctadecylpyridin-1-ium
CID 69397269

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylpropyl)-3,4-dipropylpyridin-1-ium?
The IUPAC name of 1-(3-phenylpropyl)-3,4-dipropylpyridin-1-ium (CID 69395503) is 1-(3-phenylpropyl)-3,4-dipropylpyridin-1-ium.
What is the SMILES notation for 1-(3-phenylpropyl)-3,4-dipropylpyridin-1-ium?
The canonical SMILES for 1-(3-phenylpropyl)-3,4-dipropylpyridin-1-ium is CCCc1cc[n+](CCCc2ccccc2)cc1CCC.
What is the InChIKey of 1-(3-phenylpropyl)-3,4-dipropylpyridin-1-ium?
The InChIKey is GQXYAHIMZYSCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N/c1-3-9-19-14-16-21(17-20(19)10-4-2)15-8-13-18-11-6-5-7-12-18/h5-7,11-12,14,16-17H,3-4,8-10,13,15H2,1-2H3/q+1.
What are the key properties of 1-(3-phenylpropyl)-3,4-dipropylpyridin-1-ium?
1-(3-phenylpropyl)-3,4-dipropylpyridin-1-ium has a molecular weight of 282.45 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylpropyl)-3,4-dipropylpyridin-1-ium is sourced from PubChem (CID 69395503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).