2-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]pyridine;iodide;hydrate

C19H24IN3O — CID 139099427

IUPAC2-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]pyridine;iodide;hydrate
SMILESCc1cc(C)c(-n2cc[n+](CCc3ccccn3)c2)c(C)c1.O.[I-]
InChIInChI=1S/C19H22N3.HI.H2O/c1-15-12-16(2)19(17(3)13-15)22-11-10-21(14-22)9-7-18-6-4-5-8-20-18;;/h4-6,8,10-14H,7,9H2,1-3H3;1H;1H2/q+1;;/p-1
InChIKeyPNUUOYRPHOESIC-UHFFFAOYSA-M
MW437.33 g/mol
LogP-0.49
Rot. Bonds4

About 2-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]pyridine;iodide;hydrate

2-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]pyridine;iodide;hydrate (PubChem CID 139099427) has the molecular formula C19H24IN3O and a molecular weight of 437.33 g/mol. Its IUPAC name is 2-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]pyridine;iodide;hydrate.

Molecular Properties

Compound Name2-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]pyridine;iodide;hydrate
PubChem CID139099427
Molecular FormulaC19H24IN3O
Molecular Weight437.33 g/mol
Exact Mass437.10
IUPAC Name2-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]pyridine;iodide;hydrate
SMILESCc1cc(C)c(-n2cc[n+](CCc3ccccn3)c2)c(C)c1.O.[I-]
InChIInChI=1S/C19H22N3.HI.H2O/c1-15-12-16(2)19(17(3)13-15)22-11-10-21(14-22)9-7-18-6-4-5-8-20-18;;/h4-6,8,10-14H,7,9H2,1-3H3;1H;1H2/q+1;;/p-1
InChIKeyPNUUOYRPHOESIC-UHFFFAOYSA-M
XLogP-0.49
TPSA53.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.33
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]pyridine;iodide;hydrate 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

diphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane bromide
CID 11431545
diphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane;tribromonickel(1-)
CID 11542127
CID 88849597
CID 88849597
1-ethyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate
CID 86653211
3,6-bis[3-(pyridin-2-ylmethyl)imidazol-3-ium-1-yl]pyridazine
CID 102320908
2-pyridin-2-ylethyl-bis(2,4,6-trimethylphenyl)phosphane
CID 139101300
2-(3-butylimidazol-3-ium-1-yl)pyridine
CID 12028834
[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-pyridin-2-ylpropylidene)ruthenium
CID 90074862
4,6-dimethyl-1-(2-pyridin-2-ylethyl)indole-2,3-dione
CID 61357169
3-pyridin-2-yl-N-(2,4,6-trimethylphenyl)propanamide
CID 47468107
dihydrogen phosphate;2-(2-pyridin-1-ium-1-ylethyl)pyridine
CID 24844771
3,3-dimethyl-1-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butan-2-one;3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid;bromide;chloride
CID 158095953

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]pyridine;iodide;hydrate?
The IUPAC name of 2-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]pyridine;iodide;hydrate (CID 139099427) is 2-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]pyridine;iodide;hydrate.
What is the SMILES notation for 2-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]pyridine;iodide;hydrate?
The canonical SMILES for 2-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]pyridine;iodide;hydrate is Cc1cc(C)c(-n2cc[n+](CCc3ccccn3)c2)c(C)c1.O.[I-].
What is the InChIKey of 2-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]pyridine;iodide;hydrate?
The InChIKey is PNUUOYRPHOESIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H22N3.HI.H2O/c1-15-12-16(2)19(17(3)13-15)22-11-10-21(14-22)9-7-18-6-4-5-8-20-18;;/h4-6,8,10-14H,7,9H2,1-3H3;1H;1H2/q+1;;/p-1.
What are the key properties of 2-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]pyridine;iodide;hydrate?
2-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]pyridine;iodide;hydrate has a molecular weight of 437.33 g/mol, XLogP of -0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]pyridine;iodide;hydrate is sourced from PubChem (CID 139099427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).