1,2,3-tri(tridecyl)pyridin-1-ium

C44H84N+ — CID 69393542

IUPAC1,2,3-tri(tridecyl)pyridin-1-ium
SMILESCCCCCCCCCCCCCc1ccc[n+](CCCCCCCCCCCCC)c1CCCCCCCCCCCCC
InChIInChI=1S/C44H84N/c1-4-7-10-13-16-19-22-25-28-31-34-38-43-39-37-42-45(41-36-33-30-27-24-21-18-15-12-9-6-3)44(43)40-35-32-29-26-23-20-17-14-11-8-5-2/h37,39,42H,4-36,38,40-41H2,1-3H3/q+1
InChIKeyBENZSSXVOPDLNR-UHFFFAOYSA-N
MW627.16 g/mol
LogP14.99
Rot. Bonds36

About 1,2,3-tri(tridecyl)pyridin-1-ium

1,2,3-tri(tridecyl)pyridin-1-ium (PubChem CID 69393542) has the molecular formula C44H84N+ and a molecular weight of 627.16 g/mol. Its IUPAC name is 1,2,3-tri(tridecyl)pyridin-1-ium.

Molecular Properties

Compound Name1,2,3-tri(tridecyl)pyridin-1-ium
PubChem CID69393542
Molecular FormulaC44H84N+
Molecular Weight627.16 g/mol
Exact Mass626.66
IUPAC Name1,2,3-tri(tridecyl)pyridin-1-ium
SMILESCCCCCCCCCCCCCc1ccc[n+](CCCCCCCCCCCCC)c1CCCCCCCCCCCCC
InChIInChI=1S/C44H84N/c1-4-7-10-13-16-19-22-25-28-31-34-38-43-39-37-42-45(41-36-33-30-27-24-21-18-15-12-9-6-3)44(43)40-35-32-29-26-23-20-17-14-11-8-5-2/h37,39,42H,4-36,38,40-41H2,1-3H3/q+1
InChIKeyBENZSSXVOPDLNR-UHFFFAOYSA-N
XLogP14.99
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.16
LogP ≤ 514.99
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'}

Analyze 1,2,3-tri(tridecyl)pyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dihexadecyl-1-octadecylpyridin-1-ium
CID 69394847
1-methyl-2,3-dioctadecylpyridin-1-ium
CID 90933587
2-hexadecyl-1-[10-(2-hexadecylpyridin-1-ium-1-yl)decyl]pyridin-1-ium
CID 101475531
2-pentyl-1-[12-(2-pentylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium
CID 24865578
2-octyl-1-[8-(2-octylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 102323866
3-hexadecyl-2-undecylpyridin-1-ium-1-sulfonate
CID 175157184
1-dodecyl-2-hexylbenzene
CID 19371073
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1-nonyl-2-pentylbenzene
CID 54050070
1,2-di(undecyl)benzene
CID 3019479
2-decyl-1-[6-(2-decylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide
CID 175685303

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tri(tridecyl)pyridin-1-ium?
The IUPAC name of 1,2,3-tri(tridecyl)pyridin-1-ium (CID 69393542) is 1,2,3-tri(tridecyl)pyridin-1-ium.
What is the SMILES notation for 1,2,3-tri(tridecyl)pyridin-1-ium?
The canonical SMILES for 1,2,3-tri(tridecyl)pyridin-1-ium is CCCCCCCCCCCCCc1ccc[n+](CCCCCCCCCCCCC)c1CCCCCCCCCCCCC.
What is the InChIKey of 1,2,3-tri(tridecyl)pyridin-1-ium?
The InChIKey is BENZSSXVOPDLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H84N/c1-4-7-10-13-16-19-22-25-28-31-34-38-43-39-37-42-45(41-36-33-30-27-24-21-18-15-12-9-6-3)44(43)40-35-32-29-26-23-20-17-14-11-8-5-2/h37,39,42H,4-36,38,40-41H2,1-3H3/q+1.
What are the key properties of 1,2,3-tri(tridecyl)pyridin-1-ium?
1,2,3-tri(tridecyl)pyridin-1-ium has a molecular weight of 627.16 g/mol, XLogP of 14.99, 36 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tri(tridecyl)pyridin-1-ium is sourced from PubChem (CID 69393542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).