trioctyl-[(2-oxo-1,3-benzothiazol-3-yl)methyl]azanium chloride

C32H57ClN2OS — CID 11965072

IUPACtrioctyl-[(2-oxo-1,3-benzothiazol-3-yl)methyl]azanium chloride
SMILESCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)Cn1c(=O)sc2ccccc21.[Cl-]
InChIInChI=1S/C32H57N2OS.ClH/c1-4-7-10-13-16-21-26-34(27-22-17-14-11-8-5-2,28-23-18-15-12-9-6-3)29-33-30-24-19-20-25-31(30)36-32(33)35;/h19-20,24-25H,4-18,21-23,26-29H2,1-3H3;1H/q+1;/p-1
InChIKeyRNCBDQHOWSTVNB-UHFFFAOYSA-M
MW553.34 g/mol
LogP6.92
Rot. Bonds23

About trioctyl-[(2-oxo-1,3-benzothiazol-3-yl)methyl]azanium chloride

trioctyl-[(2-oxo-1,3-benzothiazol-3-yl)methyl]azanium chloride (PubChem CID 11965072) has the molecular formula C32H57ClN2OS and a molecular weight of 553.34 g/mol. Its IUPAC name is trioctyl-[(2-oxo-1,3-benzothiazol-3-yl)methyl]azanium chloride.

Molecular Properties

Compound Nametrioctyl-[(2-oxo-1,3-benzothiazol-3-yl)methyl]azanium chloride
PubChem CID11965072
Molecular FormulaC32H57ClN2OS
Molecular Weight553.34 g/mol
Exact Mass552.39
IUPAC Nametrioctyl-[(2-oxo-1,3-benzothiazol-3-yl)methyl]azanium chloride
SMILESCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)Cn1c(=O)sc2ccccc21.[Cl-]
InChIInChI=1S/C32H57N2OS.ClH/c1-4-7-10-13-16-21-26-34(27-22-17-14-11-8-5-2,28-23-18-15-12-9-6-3)29-33-30-24-19-20-25-31(30)36-32(33)35;/h19-20,24-25H,4-18,21-23,26-29H2,1-3H3;1H/q+1;/p-1
InChIKeyRNCBDQHOWSTVNB-UHFFFAOYSA-M
XLogP6.92
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.34
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trioctyl-[(2-oxo-1,3-benzothiazol-3-yl)methyl]azanium 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

3-undecyl-1,3-benzothiazol-2-one
CID 18823318
tributyl-[2-hydroxy-3-(2-oxo-1,3-benzothiazol-3-yl)propyl]azanium chloride
CID 11965075
trimethyl-[(2-oxo-1,3-benzothiazol-3-yl)methyl]azanium;hydrobromide
CID 126957521
2-(2-oxo-1,3-benzothiazol-3-yl)ethanethiolate
CID 3924477
propyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
CID 5073803
3-[(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one
CID 7113453
3-[5-(azepan-1-yl)pentyl]-1,3-benzothiazol-2-one
CID 71817538
propan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 648103
2-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]oxyethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 5159797
S-[3-(2-oxo-1,3-benzothiazol-3-yl)propyl] N,N-diethylcarbamothioate
CID 23335991
3-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-one
CID 167845189
2-(2-oxo-1,3-benzothiazol-3-yl)ethanimidamide
CID 20545506

Frequently Asked Questions

What is the IUPAC name of trioctyl-[(2-oxo-1,3-benzothiazol-3-yl)methyl]azanium chloride?
The IUPAC name of trioctyl-[(2-oxo-1,3-benzothiazol-3-yl)methyl]azanium chloride (CID 11965072) is trioctyl-[(2-oxo-1,3-benzothiazol-3-yl)methyl]azanium chloride.
What is the SMILES notation for trioctyl-[(2-oxo-1,3-benzothiazol-3-yl)methyl]azanium chloride?
The canonical SMILES for trioctyl-[(2-oxo-1,3-benzothiazol-3-yl)methyl]azanium chloride is CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)Cn1c(=O)sc2ccccc21.[Cl-].
What is the InChIKey of trioctyl-[(2-oxo-1,3-benzothiazol-3-yl)methyl]azanium chloride?
The InChIKey is RNCBDQHOWSTVNB-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H57N2OS.ClH/c1-4-7-10-13-16-21-26-34(27-22-17-14-11-8-5-2,28-23-18-15-12-9-6-3)29-33-30-24-19-20-25-31(30)36-32(33)35;/h19-20,24-25H,4-18,21-23,26-29H2,1-3H3;1H/q+1;/p-1.
What are the key properties of trioctyl-[(2-oxo-1,3-benzothiazol-3-yl)methyl]azanium chloride?
trioctyl-[(2-oxo-1,3-benzothiazol-3-yl)methyl]azanium chloride has a molecular weight of 553.34 g/mol, XLogP of 6.92, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trioctyl-[(2-oxo-1,3-benzothiazol-3-yl)methyl]azanium chloride is sourced from PubChem (CID 11965072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).