3,5-di(pentadecyl)-1-tridecylpyridin-1-ium

C48H92N+ — CID 154158028

IUPAC3,5-di(pentadecyl)-1-tridecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCCC)c[n+](CCCCCCCCCCCCC)c1
InChIInChI=1S/C48H92N/c1-4-7-10-13-16-19-22-24-26-29-32-35-38-41-47-44-48(42-39-36-33-30-27-25-23-20-17-14-11-8-5-2)46-49(45-47)43-40-37-34-31-28-21-18-15-12-9-6-3/h44-46H,4-43H2,1-3H3/q+1
InChIKeyDCZQHPQOMOGKLL-UHFFFAOYSA-N
MW683.27 g/mol
LogP16.55
Rot. Bonds40

About 3,5-di(pentadecyl)-1-tridecylpyridin-1-ium

3,5-di(pentadecyl)-1-tridecylpyridin-1-ium (PubChem CID 154158028) has the molecular formula C48H92N+ and a molecular weight of 683.27 g/mol. Its IUPAC name is 3,5-di(pentadecyl)-1-tridecylpyridin-1-ium.

Molecular Properties

Compound Name3,5-di(pentadecyl)-1-tridecylpyridin-1-ium
PubChem CID154158028
Molecular FormulaC48H92N+
Molecular Weight683.27 g/mol
Exact Mass682.72
IUPAC Name3,5-di(pentadecyl)-1-tridecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCCC)c[n+](CCCCCCCCCCCCC)c1
InChIInChI=1S/C48H92N/c1-4-7-10-13-16-19-22-24-26-29-32-35-38-41-47-44-48(42-39-36-33-30-27-25-23-20-17-14-11-8-5-2)46-49(45-47)43-40-37-34-31-28-21-18-15-12-9-6-3/h44-46H,4-43H2,1-3H3/q+1
InChIKeyDCZQHPQOMOGKLL-UHFFFAOYSA-N
XLogP16.55
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.27
LogP ≤ 516.55
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

3,5-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
1-heptadecyl-3,5-dipropylpyridin-1-ium
CID 69388457
3,5-didodecyl-1-ethylpyridin-1-ium
CID 69391702
1-butyl-3,5-dipropylpyridin-1-ium
CID 69395141
1-hexyl-3-tridecylpyridin-1-ium
CID 69392131
3-nonadecyl-1-tridecylpyridin-1-ium
CID 69393724
3-decyl-1-nonylpyridin-1-ium
CID 69391901
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489
3-hexadecyl-1-octadecylpyridin-1-ium
CID 69395043
3-octyl-1-undecylpyridin-1-ium
CID 69390098

Frequently Asked Questions

What is the IUPAC name of 3,5-di(pentadecyl)-1-tridecylpyridin-1-ium?
The IUPAC name of 3,5-di(pentadecyl)-1-tridecylpyridin-1-ium (CID 154158028) is 3,5-di(pentadecyl)-1-tridecylpyridin-1-ium.
What is the SMILES notation for 3,5-di(pentadecyl)-1-tridecylpyridin-1-ium?
The canonical SMILES for 3,5-di(pentadecyl)-1-tridecylpyridin-1-ium is CCCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCCC)c[n+](CCCCCCCCCCCCC)c1.
What is the InChIKey of 3,5-di(pentadecyl)-1-tridecylpyridin-1-ium?
The InChIKey is DCZQHPQOMOGKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H92N/c1-4-7-10-13-16-19-22-24-26-29-32-35-38-41-47-44-48(42-39-36-33-30-27-25-23-20-17-14-11-8-5-2)46-49(45-47)43-40-37-34-31-28-21-18-15-12-9-6-3/h44-46H,4-43H2,1-3H3/q+1.
What are the key properties of 3,5-di(pentadecyl)-1-tridecylpyridin-1-ium?
3,5-di(pentadecyl)-1-tridecylpyridin-1-ium has a molecular weight of 683.27 g/mol, XLogP of 16.55, 40 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-di(pentadecyl)-1-tridecylpyridin-1-ium is sourced from PubChem (CID 154158028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).