3,5-didecyl-1-(1-phenylpropyl)pyridin-1-ium

C34H56N+ — CID 69387521

IUPAC3,5-didecyl-1-(1-phenylpropyl)pyridin-1-ium
SMILESCCCCCCCCCCc1cc(CCCCCCCCCC)c[n+](C(CC)c2ccccc2)c1
InChIInChI=1S/C34H56N/c1-4-7-9-11-13-15-17-20-24-31-28-32(25-21-18-16-14-12-10-8-5-2)30-35(29-31)34(6-3)33-26-22-19-23-27-33/h19,22-23,26-30,34H,4-18,20-21,24-25H2,1-3H3/q+1
InChIKeySRKYIHLCDJQNMH-UHFFFAOYSA-N
MW478.83 g/mol
LogP10.34
Rot. Bonds21

About 3,5-didecyl-1-(1-phenylpropyl)pyridin-1-ium

3,5-didecyl-1-(1-phenylpropyl)pyridin-1-ium (PubChem CID 69387521) has the molecular formula C34H56N+ and a molecular weight of 478.83 g/mol. Its IUPAC name is 3,5-didecyl-1-(1-phenylpropyl)pyridin-1-ium.

Molecular Properties

Compound Name3,5-didecyl-1-(1-phenylpropyl)pyridin-1-ium
PubChem CID69387521
Molecular FormulaC34H56N+
Molecular Weight478.83 g/mol
Exact Mass478.44
IUPAC Name3,5-didecyl-1-(1-phenylpropyl)pyridin-1-ium
SMILESCCCCCCCCCCc1cc(CCCCCCCCCC)c[n+](C(CC)c2ccccc2)c1
InChIInChI=1S/C34H56N/c1-4-7-9-11-13-15-17-20-24-31-28-32(25-21-18-16-14-12-10-8-5-2)30-35(29-31)34(6-3)33-26-22-19-23-27-33/h19,22-23,26-30,34H,4-18,20-21,24-25H2,1-3H3/q+1
InChIKeySRKYIHLCDJQNMH-UHFFFAOYSA-N
XLogP10.34
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.83
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-hexadecyl-1-(1-phenylpropyl)pyridin-1-ium
CID 69389854
3,4-di(nonadecyl)-1-(1-phenylpropyl)pyridin-1-ium
CID 69397613
3,5-di(nonyl)-1-phenylpyridin-1-ium
CID 69394551
3,5-didecyl-1-propan-2-ylpyridin-1-ium
CID 69395739
1-propan-2-yl-3,5-di(tridecyl)pyridin-1-ium
CID 69387084
3,5-didodecyl-1-propan-2-ylpyridin-1-ium
CID 69388859
1-(1-phenylpropyl)-4-propylpyridin-1-ium
CID 69394249
3,5-diheptyl-1-nonadecylpyridin-1-ium
CID 69395824
1-dodecyl-3,5-di(tetradecyl)pyridin-1-ium
CID 69395325
3,5-didecyl-1-heptadecylpyridin-1-ium
CID 154159083
3,5-di(pentadecyl)-1-tridecylpyridin-1-ium
CID 154158028
octylbenzene
CID 16607

Frequently Asked Questions

What is the IUPAC name of 3,5-didecyl-1-(1-phenylpropyl)pyridin-1-ium?
The IUPAC name of 3,5-didecyl-1-(1-phenylpropyl)pyridin-1-ium (CID 69387521) is 3,5-didecyl-1-(1-phenylpropyl)pyridin-1-ium.
What is the SMILES notation for 3,5-didecyl-1-(1-phenylpropyl)pyridin-1-ium?
The canonical SMILES for 3,5-didecyl-1-(1-phenylpropyl)pyridin-1-ium is CCCCCCCCCCc1cc(CCCCCCCCCC)c[n+](C(CC)c2ccccc2)c1.
What is the InChIKey of 3,5-didecyl-1-(1-phenylpropyl)pyridin-1-ium?
The InChIKey is SRKYIHLCDJQNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56N/c1-4-7-9-11-13-15-17-20-24-31-28-32(25-21-18-16-14-12-10-8-5-2)30-35(29-31)34(6-3)33-26-22-19-23-27-33/h19,22-23,26-30,34H,4-18,20-21,24-25H2,1-3H3/q+1.
What are the key properties of 3,5-didecyl-1-(1-phenylpropyl)pyridin-1-ium?
3,5-didecyl-1-(1-phenylpropyl)pyridin-1-ium has a molecular weight of 478.83 g/mol, XLogP of 10.34, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-didecyl-1-(1-phenylpropyl)pyridin-1-ium is sourced from PubChem (CID 69387521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).