bis(3-propyl-1,3-benzothiazol-3-ium);dibromide;dihydrate

C20H28Br2N2O2S2 — CID 139150493

IUPACbis(3-propyl-1,3-benzothiazol-3-ium);dibromide;dihydrate
SMILESCCC[n+]1csc2ccccc21.CCC[n+]1csc2ccccc21.O.O.[Br-].[Br-]
InChIInChI=1S/2C10H12NS.2BrH.2H2O/c2*1-2-7-11-8-12-10-6-4-3-5-9(10)11;;;;/h2*3-6,8H,2,7H2,1H3;2*1H;2*1H2/q2*+1;;;;/p-2
InChIKeyHRMMFROHPIFGAD-UHFFFAOYSA-L
MW552.40 g/mol
LogP-2.44
Rot. Bonds4

About bis(3-propyl-1,3-benzothiazol-3-ium);dibromide;dihydrate

bis(3-propyl-1,3-benzothiazol-3-ium);dibromide;dihydrate (PubChem CID 139150493) has the molecular formula C20H28Br2N2O2S2 and a molecular weight of 552.40 g/mol. Its IUPAC name is bis(3-propyl-1,3-benzothiazol-3-ium);dibromide;dihydrate.

Molecular Properties

Compound Namebis(3-propyl-1,3-benzothiazol-3-ium);dibromide;dihydrate
PubChem CID139150493
Molecular FormulaC20H28Br2N2O2S2
Molecular Weight552.40 g/mol
Exact Mass550.00
IUPAC Namebis(3-propyl-1,3-benzothiazol-3-ium);dibromide;dihydrate
SMILESCCC[n+]1csc2ccccc21.CCC[n+]1csc2ccccc21.O.O.[Br-].[Br-]
InChIInChI=1S/2C10H12NS.2BrH.2H2O/c2*1-2-7-11-8-12-10-6-4-3-5-9(10)11;;;;/h2*3-6,8H,2,7H2,1H3;2*1H;2*1H2/q2*+1;;;;/p-2
InChIKeyHRMMFROHPIFGAD-UHFFFAOYSA-L
XLogP-2.44
TPSA70.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.40
LogP ≤ 5-2.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-nonyl-1,3-benzothiazol-3-ium
CID 72734630
3-heptyl-1,3-benzothiazol-3-ium iodide
CID 67728980
3-propyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate
CID 155045904
3-(2-bromoethyl)-1,3-benzothiazol-3-ium
CID 10406821
3-[[3-(1,3-benzothiazol-3-ium-3-ylmethyl)phenyl]methyl]-1,3-benzothiazol-3-ium;dibromide;hydrochloride
CID 51056952
3-(2-methylpropyl)-1,3-benzothiazol-3-ium iodide
CID 6453914
2-(1,3-benzothiazol-3-ium-3-yl)-N-propylacetamide
CID 2842813
4-(1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonic acid
CID 5172034
3-[(E)-3-phenylprop-2-enyl]-1,3-benzothiazol-3-ium
CID 118204465
3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium
CID 22342159
(NZ)-N-[2-(1,3-benzothiazol-3-ium-3-yl)-1-phenylethylidene]hydroxylamine
CID 5478158
iodanium 3-methyl-1,3-benzothiazol-3-ium
CID 172825458

Frequently Asked Questions

What is the IUPAC name of bis(3-propyl-1,3-benzothiazol-3-ium);dibromide;dihydrate?
The IUPAC name of bis(3-propyl-1,3-benzothiazol-3-ium);dibromide;dihydrate (CID 139150493) is bis(3-propyl-1,3-benzothiazol-3-ium);dibromide;dihydrate.
What is the SMILES notation for bis(3-propyl-1,3-benzothiazol-3-ium);dibromide;dihydrate?
The canonical SMILES for bis(3-propyl-1,3-benzothiazol-3-ium);dibromide;dihydrate is CCC[n+]1csc2ccccc21.CCC[n+]1csc2ccccc21.O.O.[Br-].[Br-].
What is the InChIKey of bis(3-propyl-1,3-benzothiazol-3-ium);dibromide;dihydrate?
The InChIKey is HRMMFROHPIFGAD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H12NS.2BrH.2H2O/c2*1-2-7-11-8-12-10-6-4-3-5-9(10)11;;;;/h2*3-6,8H,2,7H2,1H3;2*1H;2*1H2/q2*+1;;;;/p-2.
What are the key properties of bis(3-propyl-1,3-benzothiazol-3-ium);dibromide;dihydrate?
bis(3-propyl-1,3-benzothiazol-3-ium);dibromide;dihydrate has a molecular weight of 552.40 g/mol, XLogP of -2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-propyl-1,3-benzothiazol-3-ium);dibromide;dihydrate is sourced from PubChem (CID 139150493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).