[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium;4-methylbenzenesulfonic acid

C26H39N2O4S3+ — CID 126960830

IUPAC[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium;4-methylbenzenesulfonic acid
SMILESCCCC[N+](C)(CCCC)CC(O)CSc1nc2ccccc2s1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H31N2OS2.C7H8O3S/c1-4-6-12-21(3,13-7-5-2)14-16(22)15-23-19-20-17-10-8-9-11-18(17)24-19;1-6-2-4-7(5-3-6)11(8,9)10/h8-11,16,22H,4-7,12-15H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;
InChIKeyBQMFEWHKRIAFPX-UHFFFAOYSA-N
MW539.81 g/mol
LogP6.04
Rot. Bonds12

About [3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium;4-methylbenzenesulfonic acid

[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium;4-methylbenzenesulfonic acid (PubChem CID 126960830) has the molecular formula C26H39N2O4S3+ and a molecular weight of 539.81 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium;4-methylbenzenesulfonic acid
PubChem CID126960830
Molecular FormulaC26H39N2O4S3+
Molecular Weight539.81 g/mol
Exact Mass539.21
IUPAC Name[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium;4-methylbenzenesulfonic acid
SMILESCCCC[N+](C)(CCCC)CC(O)CSc1nc2ccccc2s1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H31N2OS2.C7H8O3S/c1-4-6-12-21(3,13-7-5-2)14-16(22)15-23-19-20-17-10-8-9-11-18(17)24-19;1-6-2-4-7(5-3-6)11(8,9)10/h8-11,16,22H,4-7,12-15H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;
InChIKeyBQMFEWHKRIAFPX-UHFFFAOYSA-N
XLogP6.04
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.81
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium
CID 3387568
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol
CID 100985330
1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol
CID 66667655
[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]azanium chloride
CID 67591781
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate
CID 54064077
4-methylbenzenesulfonic acid;tris-decyl(methyl)azanium
CID 87344110
1-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 127243975
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide
CID 1299526
2-[(2S)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]sulfanyl-1,3-benzothiazole
CID 101004249
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol
CID 66009891
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
CID 70410872
2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxypentanoic acid
CID 142014858

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium;4-methylbenzenesulfonic acid?
The IUPAC name of [3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium;4-methylbenzenesulfonic acid (CID 126960830) is [3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium;4-methylbenzenesulfonic acid.
What is the SMILES notation for [3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium;4-methylbenzenesulfonic acid?
The canonical SMILES for [3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium;4-methylbenzenesulfonic acid is CCCC[N+](C)(CCCC)CC(O)CSc1nc2ccccc2s1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of [3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium;4-methylbenzenesulfonic acid?
The InChIKey is BQMFEWHKRIAFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N2OS2.C7H8O3S/c1-4-6-12-21(3,13-7-5-2)14-16(22)15-23-19-20-17-10-8-9-11-18(17)24-19;1-6-2-4-7(5-3-6)11(8,9)10/h8-11,16,22H,4-7,12-15H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;.
What are the key properties of [3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium;4-methylbenzenesulfonic acid?
[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium;4-methylbenzenesulfonic acid has a molecular weight of 539.81 g/mol, XLogP of 6.04, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium;4-methylbenzenesulfonic acid is sourced from PubChem (CID 126960830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).