1,2-dichloroethane;tetrabutylazanium;trihydrobromide

C18H43Br3Cl2N+ — CID 175073173

IUPAC1,2-dichloroethane;tetrabutylazanium;trihydrobromide
SMILESBr.Br.Br.CCCC[N+](CCCC)(CCCC)CCCC.ClCCCl
InChIInChI=1S/C16H36N.C2H4Cl2.3BrH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3-1-2-4;;;/h5-16H2,1-4H3;1-2H2;3*1H/q+1;;;;
InChIKeyVOAGSPWEFADTLQ-UHFFFAOYSA-N
MW584.17 g/mol
LogP8.20
Rot. Bonds13

About 1,2-dichloroethane;tetrabutylazanium;trihydrobromide

1,2-dichloroethane;tetrabutylazanium;trihydrobromide (PubChem CID 175073173) has the molecular formula C18H43Br3Cl2N+ and a molecular weight of 584.17 g/mol. Its IUPAC name is 1,2-dichloroethane;tetrabutylazanium;trihydrobromide.

Molecular Properties

Compound Name1,2-dichloroethane;tetrabutylazanium;trihydrobromide
PubChem CID175073173
Molecular FormulaC18H43Br3Cl2N+
Molecular Weight584.17 g/mol
Exact Mass580.03
IUPAC Name1,2-dichloroethane;tetrabutylazanium;trihydrobromide
SMILESBr.Br.Br.CCCC[N+](CCCC)(CCCC)CCCC.ClCCCl
InChIInChI=1S/C16H36N.C2H4Cl2.3BrH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3-1-2-4;;;/h5-16H2,1-4H3;1-2H2;3*1H/q+1;;;;
InChIKeyVOAGSPWEFADTLQ-UHFFFAOYSA-N
XLogP8.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.17
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,2-dichloroethane;tetrabutylazanium;trihydrobromide 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

tributyl(2-chloroethyl)azanium
CID 22114472
dichloromethane;tetrabutylazanium;bromide
CID 159516193
tetrabutylazanium;chloride;hydrobromide
CID 160850218
tetrabutylazanium;hydrobromide;dihydrochloride
CID 175588287
tetrabutylazanium;hydrobromide;hydrochloride
CID 174732596
hydron;tetrabutylazanium;hydrobromide
CID 173127393
potassium;hydride;tetrabutylazanium;hydrobromide
CID 174918225
butyl-(3-chloropropyl)-dihexylazanium iodide
CID 139955210
butyl(tripentyl)azanium
CID 14022644
dodecane;tetrabutylazanium
CID 173225937
tetrabutylazanium hydroxide
CID 2723671
tetrabutylazanium;pentahydrate
CID 173386676

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloroethane;tetrabutylazanium;trihydrobromide?
The IUPAC name of 1,2-dichloroethane;tetrabutylazanium;trihydrobromide (CID 175073173) is 1,2-dichloroethane;tetrabutylazanium;trihydrobromide.
What is the SMILES notation for 1,2-dichloroethane;tetrabutylazanium;trihydrobromide?
The canonical SMILES for 1,2-dichloroethane;tetrabutylazanium;trihydrobromide is Br.Br.Br.CCCC[N+](CCCC)(CCCC)CCCC.ClCCCl.
What is the InChIKey of 1,2-dichloroethane;tetrabutylazanium;trihydrobromide?
The InChIKey is VOAGSPWEFADTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C2H4Cl2.3BrH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3-1-2-4;;;/h5-16H2,1-4H3;1-2H2;3*1H/q+1;;;;.
What are the key properties of 1,2-dichloroethane;tetrabutylazanium;trihydrobromide?
1,2-dichloroethane;tetrabutylazanium;trihydrobromide has a molecular weight of 584.17 g/mol, XLogP of 8.20, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloroethane;tetrabutylazanium;trihydrobromide is sourced from PubChem (CID 175073173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).