CID 158732412

C7H16BaClNO2 — CID 158732412

IUPAC—
SMILESCC(=O)OCC[N+](C)(C)C.[Ba].[Cl-]
InChIInChI=1S/C7H16NO2.Ba.ClH/c1-7(9)10-6-5-8(2,3)4;;/h5-6H2,1-4H3;;1H/q+1;;/p-1
InChIKeyILGIZSNSMBCLIT-UHFFFAOYSA-M
MW318.99 g/mol
LogP-3.12
Rot. Bonds3

About CID 158732412

CID 158732412 (PubChem CID 158732412) has the molecular formula C7H16BaClNO2 and a molecular weight of 318.99 g/mol.

Molecular Properties

Compound NameCID 158732412
PubChem CID158732412
Molecular FormulaC7H16BaClNO2
Molecular Weight318.99 g/mol
Exact Mass318.99
IUPAC Name—
SMILESCC(=O)OCC[N+](C)(C)C.[Ba].[Cl-]
InChIInChI=1S/C7H16NO2.Ba.ClH/c1-7(9)10-6-5-8(2,3)4;;/h5-6H2,1-4H3;;1H/q+1;;/p-1
InChIKeyILGIZSNSMBCLIT-UHFFFAOYSA-M
XLogP-3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.99
LogP ≤ 5-3.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 158732412 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-acetyloxyethyl(trimethyl)azanium bromide
CID 547020
2-acetyloxyethyl(trimethyl)azanium;phosphane
CID 172811747
calcium;2-acetyloxyethyl(trimethyl)azanium;hydride
CID 174840890
CID 174726495
CID 174726495
2-acetyloxyethyl(trimethyl)azanium;hydrogen sulfate
CID 71365429
2-acetyloxyethyl(trimethyl)azanium;2-hydroxypropanoic acid
CID 158766752
2-acetyloxyethyl(trimethyl)azanium;2-(trimethylazaniumyl)ethyl phosphate
CID 87534294
2-acetyloxyethyl-tris(trideuteriomethyl)azanium bromide
CID 45038079
2-acetyloxyethyl(trimethyl)azanium;ethyl hydrogen sulfate
CID 174896043
2-acetyloxyethyl(trimethyl)azanium;ethyl sulfate
CID 135203453
2-acetyloxy-N,N-dimethylethanamine oxide;hydrochloride
CID 91621430
trimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride
CID 139213202

Frequently Asked Questions

What is the IUPAC name of CID 158732412?
The IUPAC name of CID 158732412 (CID 158732412) is not available.
What is the SMILES notation for CID 158732412?
The canonical SMILES for CID 158732412 is CC(=O)OCC[N+](C)(C)C.[Ba].[Cl-].
What is the InChIKey of CID 158732412?
The InChIKey is ILGIZSNSMBCLIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16NO2.Ba.ClH/c1-7(9)10-6-5-8(2,3)4;;/h5-6H2,1-4H3;;1H/q+1;;/p-1.
What are the key properties of CID 158732412?
CID 158732412 has a molecular weight of 318.99 g/mol, XLogP of -3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158732412 is sourced from PubChem (CID 158732412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).