3-[[3-(1,3-benzothiazol-3-ium-3-ylmethyl)phenyl]methyl]-1,3-benzothiazol-3-ium;dibromide;hydrochloride

C22H19Br2ClN2S2 — CID 51056952

IUPAC3-[[3-(1,3-benzothiazol-3-ium-3-ylmethyl)phenyl]methyl]-1,3-benzothiazol-3-ium;dibromide;hydrochloride
SMILESCl.[Br-].[Br-].c1cc(C[n+]2csc3ccccc32)cc(C[n+]2csc3ccccc32)c1
InChIInChI=1S/C22H18N2S2.2BrH.ClH/c1-3-10-21-19(8-1)23(15-25-21)13-17-6-5-7-18(12-17)14-24-16-26-22-11-4-2-9-20(22)24;;;/h1-12,15-16H,13-14H2;3*1H/q+2;;;/p-2
InChIKeyBGPIDGMFDICAFO-UHFFFAOYSA-L
MW570.80 g/mol
LogP-0.78
Rot. Bonds4

About 3-[[3-(1,3-benzothiazol-3-ium-3-ylmethyl)phenyl]methyl]-1,3-benzothiazol-3-ium;dibromide;hydrochloride

3-[[3-(1,3-benzothiazol-3-ium-3-ylmethyl)phenyl]methyl]-1,3-benzothiazol-3-ium;dibromide;hydrochloride (PubChem CID 51056952) has the molecular formula C22H19Br2ClN2S2 and a molecular weight of 570.80 g/mol. Its IUPAC name is 3-[[3-(1,3-benzothiazol-3-ium-3-ylmethyl)phenyl]methyl]-1,3-benzothiazol-3-ium;dibromide;hydrochloride.

Molecular Properties

Compound Name3-[[3-(1,3-benzothiazol-3-ium-3-ylmethyl)phenyl]methyl]-1,3-benzothiazol-3-ium;dibromide;hydrochloride
PubChem CID51056952
Molecular FormulaC22H19Br2ClN2S2
Molecular Weight570.80 g/mol
Exact Mass567.90
IUPAC Name3-[[3-(1,3-benzothiazol-3-ium-3-ylmethyl)phenyl]methyl]-1,3-benzothiazol-3-ium;dibromide;hydrochloride
SMILESCl.[Br-].[Br-].c1cc(C[n+]2csc3ccccc32)cc(C[n+]2csc3ccccc32)c1
InChIInChI=1S/C22H18N2S2.2BrH.ClH/c1-3-10-21-19(8-1)23(15-25-21)13-17-6-5-7-18(12-17)14-24-16-26-22-11-4-2-9-20(22)24;;;/h1-12,15-16H,13-14H2;3*1H/q+2;;;/p-2
InChIKeyBGPIDGMFDICAFO-UHFFFAOYSA-L
XLogP-0.78
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.80
LogP ≤ 5-0.78
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

bis(3-propyl-1,3-benzothiazol-3-ium);dibromide;dihydrate
CID 139150493
3-(2-bromoethyl)-1,3-benzothiazol-3-ium
CID 10406821
3-[(3-bromophenyl)methyl]-6-chloro-1,3-benzothiazol-3-ium
CID 779827
3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium
CID 22342159
6-chloro-3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium bromide
CID 13154589
3-(2-methylpropyl)-1,3-benzothiazol-3-ium iodide
CID 6453914
3-heptyl-1,3-benzothiazol-3-ium iodide
CID 67728980
(NZ)-N-[2-(1,3-benzothiazol-3-ium-3-yl)-1-phenylethylidene]hydroxylamine
CID 5478158
3-benzyl-1,3-benzothiazol-3-ium-5-ol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139744216
1-ethyl-3-[[3-[(3-ethylbenzimidazol-1-ium-1-yl)methyl]phenyl]methyl]benzimidazol-3-ium dibromide
CID 139239235
4-(1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonic acid
CID 5172034
3-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-3-ium
CID 177422665

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1,3-benzothiazol-3-ium-3-ylmethyl)phenyl]methyl]-1,3-benzothiazol-3-ium;dibromide;hydrochloride?
The IUPAC name of 3-[[3-(1,3-benzothiazol-3-ium-3-ylmethyl)phenyl]methyl]-1,3-benzothiazol-3-ium;dibromide;hydrochloride (CID 51056952) is 3-[[3-(1,3-benzothiazol-3-ium-3-ylmethyl)phenyl]methyl]-1,3-benzothiazol-3-ium;dibromide;hydrochloride.
What is the SMILES notation for 3-[[3-(1,3-benzothiazol-3-ium-3-ylmethyl)phenyl]methyl]-1,3-benzothiazol-3-ium;dibromide;hydrochloride?
The canonical SMILES for 3-[[3-(1,3-benzothiazol-3-ium-3-ylmethyl)phenyl]methyl]-1,3-benzothiazol-3-ium;dibromide;hydrochloride is Cl.[Br-].[Br-].c1cc(C[n+]2csc3ccccc32)cc(C[n+]2csc3ccccc32)c1.
What is the InChIKey of 3-[[3-(1,3-benzothiazol-3-ium-3-ylmethyl)phenyl]methyl]-1,3-benzothiazol-3-ium;dibromide;hydrochloride?
The InChIKey is BGPIDGMFDICAFO-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H18N2S2.2BrH.ClH/c1-3-10-21-19(8-1)23(15-25-21)13-17-6-5-7-18(12-17)14-24-16-26-22-11-4-2-9-20(22)24;;;/h1-12,15-16H,13-14H2;3*1H/q+2;;;/p-2.
What are the key properties of 3-[[3-(1,3-benzothiazol-3-ium-3-ylmethyl)phenyl]methyl]-1,3-benzothiazol-3-ium;dibromide;hydrochloride?
3-[[3-(1,3-benzothiazol-3-ium-3-ylmethyl)phenyl]methyl]-1,3-benzothiazol-3-ium;dibromide;hydrochloride has a molecular weight of 570.80 g/mol, XLogP of -0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1,3-benzothiazol-3-ium-3-ylmethyl)phenyl]methyl]-1,3-benzothiazol-3-ium;dibromide;hydrochloride is sourced from PubChem (CID 51056952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).