3-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)propyl hydrogen sulfate hydroxide

C13H19NO5S2 — CID 158675750

IUPAC3-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)propyl hydrogen sulfate hydroxide
SMILESCc1cc2sc(C)[n+](CCCOS(=O)(=O)O)c2cc1C.[OH-]
InChIInChI=1S/C13H17NO4S2.H2O/c1-9-7-12-13(8-10(9)2)19-11(3)14(12)5-4-6-18-20(15,16)17;/h7-8H,4-6H2,1-3H3;1H2
InChIKeyUGJITOKQMRHMBO-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.15
Rot. Bonds5

About 3-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)propyl hydrogen sulfate hydroxide

3-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)propyl hydrogen sulfate hydroxide (PubChem CID 158675750) has the molecular formula C13H19NO5S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 3-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)propyl hydrogen sulfate hydroxide.

Molecular Properties

Compound Name3-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)propyl hydrogen sulfate hydroxide
PubChem CID158675750
Molecular FormulaC13H19NO5S2
Molecular Weight333.43 g/mol
Exact Mass333.07
IUPAC Name3-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)propyl hydrogen sulfate hydroxide
SMILESCc1cc2sc(C)[n+](CCCOS(=O)(=O)O)c2cc1C.[OH-]
InChIInChI=1S/C13H17NO4S2.H2O/c1-9-7-12-13(8-10(9)2)19-11(3)14(12)5-4-6-18-20(15,16)17;/h7-8H,4-6H2,1-3H3;1H2
InChIKeyUGJITOKQMRHMBO-UHFFFAOYSA-N
XLogP2.15
TPSA97.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)propyl sulfate
CID 5122350
3-ethyl-5-methoxy-2-methyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonic acid
CID 6610596
3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid
CID 793048
3-(1,2-benzotellurazol-2-ium-2-yl)propyl hydrogen sulfate hydroxide
CID 88517108
3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propan-1-ol iodide
CID 45379286
2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol
CID 797454
butyl hydrogen sulfate;phosphane
CID 173112718
3-trimethoxysilylpropyl hydrogen sulfate
CID 89396321
ethane-1,2-diol;3-sulfooxypropyl hydrogen sulfate
CID 129051064
3-(6-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanamide
CID 20721795
4-[5,6-dimethyl-2-[2-methyl-3-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
CID 72602094
3-[(2Z)-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propyl hydrogen sulfate
CID 99119905

Frequently Asked Questions

What is the IUPAC name of 3-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)propyl hydrogen sulfate hydroxide?
The IUPAC name of 3-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)propyl hydrogen sulfate hydroxide (CID 158675750) is 3-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)propyl hydrogen sulfate hydroxide.
What is the SMILES notation for 3-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)propyl hydrogen sulfate hydroxide?
The canonical SMILES for 3-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)propyl hydrogen sulfate hydroxide is Cc1cc2sc(C)[n+](CCCOS(=O)(=O)O)c2cc1C.[OH-].
What is the InChIKey of 3-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)propyl hydrogen sulfate hydroxide?
The InChIKey is UGJITOKQMRHMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S2.H2O/c1-9-7-12-13(8-10(9)2)19-11(3)14(12)5-4-6-18-20(15,16)17;/h7-8H,4-6H2,1-3H3;1H2.
What are the key properties of 3-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)propyl hydrogen sulfate hydroxide?
3-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)propyl hydrogen sulfate hydroxide has a molecular weight of 333.43 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)propyl hydrogen sulfate hydroxide is sourced from PubChem (CID 158675750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).