tris(1-ethylpyridin-1-ium);trichloride

C21H30Cl3N3 — CID 175102745

IUPACtris(1-ethylpyridin-1-ium);trichloride
SMILESCC[n+]1ccccc1.CC[n+]1ccccc1.CC[n+]1ccccc1.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/3C7H10N.3ClH/c3*1-2-8-6-4-3-5-7-8;;;/h3*3-7H,2H2,1H3;3*1H/q3*+1;;;/p-3
InChIKeyJYRLNRYAZMPLQK-UHFFFAOYSA-K
MW430.85 g/mol
LogP-6.01
Rot. Bonds3

About tris(1-ethylpyridin-1-ium);trichloride

tris(1-ethylpyridin-1-ium);trichloride (PubChem CID 175102745) has the molecular formula C21H30Cl3N3 and a molecular weight of 430.85 g/mol. Its IUPAC name is tris(1-ethylpyridin-1-ium);trichloride.

Molecular Properties

Compound Nametris(1-ethylpyridin-1-ium);trichloride
PubChem CID175102745
Molecular FormulaC21H30Cl3N3
Molecular Weight430.85 g/mol
Exact Mass429.15
IUPAC Nametris(1-ethylpyridin-1-ium);trichloride
SMILESCC[n+]1ccccc1.CC[n+]1ccccc1.CC[n+]1ccccc1.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/3C7H10N.3ClH/c3*1-2-8-6-4-3-5-7-8;;;/h3*3-7H,2H2,1H3;3*1H/q3*+1;;;/p-3
InChIKeyJYRLNRYAZMPLQK-UHFFFAOYSA-K
XLogP-6.01
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.85
LogP ≤ 5-6.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze tris(1-ethylpyridin-1-ium);trichloride 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

bis(1-ethylpyridin-1-ium);bromide;chloride
CID 70621329
1-ethylpyridin-1-ium;1-methylpyridin-1-ium
CID 160508395
tris(1-ethylpyridin-1-ium);tris(1-methylpyridin-1-ium)
CID 160797453
cyanamide;1-ethylpyridin-1-ium
CID 118237262
acetic acid;1-ethylpyridin-1-ium;formic acid
CID 175559177
aniline;2,3-dimethylbut-2-ene;ethane;1-ethylpyridin-1-ium
CID 123908407
tris(1-ethylpyridin-1-ium);2-hydroxypropane-1,2,3-tricarboxylate
CID 131712651
bis(1-ethylpyridin-1-ium);naphthalene-1,5-disulfonate
CID 140766386
1-butylpyridin-1-ium;sulfane
CID 174615974
1-hexadecylpyridin-1-ium;methanamine;chloride
CID 173138894
azane;1-docosylpyridin-1-ium;chloride;hydrochloride
CID 174856827
1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium bromide
CID 10468084

Frequently Asked Questions

What is the IUPAC name of tris(1-ethylpyridin-1-ium);trichloride?
The IUPAC name of tris(1-ethylpyridin-1-ium);trichloride (CID 175102745) is tris(1-ethylpyridin-1-ium);trichloride.
What is the SMILES notation for tris(1-ethylpyridin-1-ium);trichloride?
The canonical SMILES for tris(1-ethylpyridin-1-ium);trichloride is CC[n+]1ccccc1.CC[n+]1ccccc1.CC[n+]1ccccc1.[Cl-].[Cl-].[Cl-].
What is the InChIKey of tris(1-ethylpyridin-1-ium);trichloride?
The InChIKey is JYRLNRYAZMPLQK-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H10N.3ClH/c3*1-2-8-6-4-3-5-7-8;;;/h3*3-7H,2H2,1H3;3*1H/q3*+1;;;/p-3.
What are the key properties of tris(1-ethylpyridin-1-ium);trichloride?
tris(1-ethylpyridin-1-ium);trichloride has a molecular weight of 430.85 g/mol, XLogP of -6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-ethylpyridin-1-ium);trichloride is sourced from PubChem (CID 175102745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).