2-chloroethyl(trimethyl)azanium;phenol;chloride

C11H19Cl2NO — CID 139335706

IUPAC2-chloroethyl(trimethyl)azanium;phenol;chloride
SMILESC[N+](C)(C)CCCl.Oc1ccccc1.[Cl-]
InChIInChI=1S/C6H6O.C5H13ClN.ClH/c7-6-4-2-1-3-5-6;1-7(2,3)5-4-6;/h1-5,7H;4-5H2,1-3H3;1H/q;+1;/p-1
InChIKeyGUDNYWBDKBIZNG-UHFFFAOYSA-M
MW252.19 g/mol
LogP-0.67
Rot. Bonds2

About 2-chloroethyl(trimethyl)azanium;phenol;chloride

2-chloroethyl(trimethyl)azanium;phenol;chloride (PubChem CID 139335706) has the molecular formula C11H19Cl2NO and a molecular weight of 252.19 g/mol. Its IUPAC name is 2-chloroethyl(trimethyl)azanium;phenol;chloride.

Molecular Properties

Compound Name2-chloroethyl(trimethyl)azanium;phenol;chloride
PubChem CID139335706
Molecular FormulaC11H19Cl2NO
Molecular Weight252.19 g/mol
Exact Mass251.08
IUPAC Name2-chloroethyl(trimethyl)azanium;phenol;chloride
SMILESC[N+](C)(C)CCCl.Oc1ccccc1.[Cl-]
InChIInChI=1S/C6H6O.C5H13ClN.ClH/c7-6-4-2-1-3-5-6;1-7(2,3)5-4-6;/h1-5,7H;4-5H2,1-3H3;1H/q;+1;/p-1
InChIKeyGUDNYWBDKBIZNG-UHFFFAOYSA-M
XLogP-0.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-chloroethyl(trimethyl)azanium;phenol;chloride 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

phenol;tantalum
CID 19915613
CID 161001247
CID 161001247
phenol;chloride
CID 23313261
phenol;bis(yttrium)
CID 59089942
benzene;phenol;propane
CID 157176896
phenol;triethyl(methyl)azanium
CID 159672401
ethane;phenol
CID 161156308
benzene;hypochlorous acid;phenol
CID 174898371
phenol;bis(yttrium);dihydrate
CID 168770922
butanedioic acid;2-chloroethyl(trimethyl)azanium;chloride
CID 159736846
methanol;phenol;propane
CID 91268562
azane;hypochlorous acid;phenol
CID 159093398

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl(trimethyl)azanium;phenol;chloride?
The IUPAC name of 2-chloroethyl(trimethyl)azanium;phenol;chloride (CID 139335706) is 2-chloroethyl(trimethyl)azanium;phenol;chloride.
What is the SMILES notation for 2-chloroethyl(trimethyl)azanium;phenol;chloride?
The canonical SMILES for 2-chloroethyl(trimethyl)azanium;phenol;chloride is C[N+](C)(C)CCCl.Oc1ccccc1.[Cl-].
What is the InChIKey of 2-chloroethyl(trimethyl)azanium;phenol;chloride?
The InChIKey is GUDNYWBDKBIZNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O.C5H13ClN.ClH/c7-6-4-2-1-3-5-6;1-7(2,3)5-4-6;/h1-5,7H;4-5H2,1-3H3;1H/q;+1;/p-1.
What are the key properties of 2-chloroethyl(trimethyl)azanium;phenol;chloride?
2-chloroethyl(trimethyl)azanium;phenol;chloride has a molecular weight of 252.19 g/mol, XLogP of -0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl(trimethyl)azanium;phenol;chloride is sourced from PubChem (CID 139335706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).