tributyl-[2-hydroxy-3-(2-oxo-1,3-benzothiazol-3-yl)propyl]azanium chloride

C22H37ClN2O2S — CID 11965075

IUPACtributyl-[2-hydroxy-3-(2-oxo-1,3-benzothiazol-3-yl)propyl]azanium chloride
SMILESCCCC[N+](CCCC)(CCCC)CC(O)Cn1c(=O)sc2ccccc21.[Cl-]
InChIInChI=1S/C22H37N2O2S.ClH/c1-4-7-14-24(15-8-5-2,16-9-6-3)18-19(25)17-23-20-12-10-11-13-21(20)27-22(23)26;/h10-13,19,25H,4-9,14-18H2,1-3H3;1H/q+1;/p-1
InChIKeyDTPWZEJQSJXCTL-UHFFFAOYSA-M
MW429.07 g/mol
LogP1.64
Rot. Bonds13

About tributyl-[2-hydroxy-3-(2-oxo-1,3-benzothiazol-3-yl)propyl]azanium chloride

tributyl-[2-hydroxy-3-(2-oxo-1,3-benzothiazol-3-yl)propyl]azanium chloride (PubChem CID 11965075) has the molecular formula C22H37ClN2O2S and a molecular weight of 429.07 g/mol. Its IUPAC name is tributyl-[2-hydroxy-3-(2-oxo-1,3-benzothiazol-3-yl)propyl]azanium chloride.

Molecular Properties

Compound Nametributyl-[2-hydroxy-3-(2-oxo-1,3-benzothiazol-3-yl)propyl]azanium chloride
PubChem CID11965075
Molecular FormulaC22H37ClN2O2S
Molecular Weight429.07 g/mol
Exact Mass428.23
IUPAC Nametributyl-[2-hydroxy-3-(2-oxo-1,3-benzothiazol-3-yl)propyl]azanium chloride
SMILESCCCC[N+](CCCC)(CCCC)CC(O)Cn1c(=O)sc2ccccc21.[Cl-]
InChIInChI=1S/C22H37N2O2S.ClH/c1-4-7-14-24(15-8-5-2,16-9-6-3)18-19(25)17-23-20-12-10-11-13-21(20)27-22(23)26;/h10-13,19,25H,4-9,14-18H2,1-3H3;1H/q+1;/p-1
InChIKeyDTPWZEJQSJXCTL-UHFFFAOYSA-M
XLogP1.64
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.07
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tributyl-[2-hydroxy-3-(2-oxo-1,3-benzothiazol-3-yl)propyl]azanium chloride?
The IUPAC name of tributyl-[2-hydroxy-3-(2-oxo-1,3-benzothiazol-3-yl)propyl]azanium chloride (CID 11965075) is tributyl-[2-hydroxy-3-(2-oxo-1,3-benzothiazol-3-yl)propyl]azanium chloride.
What is the SMILES notation for tributyl-[2-hydroxy-3-(2-oxo-1,3-benzothiazol-3-yl)propyl]azanium chloride?
The canonical SMILES for tributyl-[2-hydroxy-3-(2-oxo-1,3-benzothiazol-3-yl)propyl]azanium chloride is CCCC[N+](CCCC)(CCCC)CC(O)Cn1c(=O)sc2ccccc21.[Cl-].
What is the InChIKey of tributyl-[2-hydroxy-3-(2-oxo-1,3-benzothiazol-3-yl)propyl]azanium chloride?
The InChIKey is DTPWZEJQSJXCTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H37N2O2S.ClH/c1-4-7-14-24(15-8-5-2,16-9-6-3)18-19(25)17-23-20-12-10-11-13-21(20)27-22(23)26;/h10-13,19,25H,4-9,14-18H2,1-3H3;1H/q+1;/p-1.
What are the key properties of tributyl-[2-hydroxy-3-(2-oxo-1,3-benzothiazol-3-yl)propyl]azanium chloride?
tributyl-[2-hydroxy-3-(2-oxo-1,3-benzothiazol-3-yl)propyl]azanium chloride has a molecular weight of 429.07 g/mol, XLogP of 1.64, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[2-hydroxy-3-(2-oxo-1,3-benzothiazol-3-yl)propyl]azanium chloride is sourced from PubChem (CID 11965075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).