4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline chloride

C17H19ClN2S — CID 16953

IUPAC4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline chloride
SMILESCc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C.[Cl-]
InChIInChI=1S/C17H19N2S.ClH/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3;/h5-11H,1-4H3;1H/q+1;/p-1
InChIKeyJADVWWSKYZXRGX-UHFFFAOYSA-M
MW318.87 g/mol
LogP0.77
Rot. Bonds2

About 4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline chloride

4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline chloride (PubChem CID 16953) has the molecular formula C17H19ClN2S and a molecular weight of 318.87 g/mol. Its IUPAC name is 4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline chloride.

Molecular Properties

Compound Name4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline chloride
PubChem CID16953
Molecular FormulaC17H19ClN2S
Molecular Weight318.87 g/mol
Exact Mass318.10
IUPAC Name4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline chloride
SMILESCc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C.[Cl-]
InChIInChI=1S/C17H19N2S.ClH/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3;/h5-11H,1-4H3;1H/q+1;/p-1
InChIKeyJADVWWSKYZXRGX-UHFFFAOYSA-M
XLogP0.77
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Dithiazanine Iodide
CID 5702697
3,3'-Diethylthiacarbocyanine iodide
CID 5709759
2-(p-Dimethylaminostyryl)benzothiazole
CID 5378081
2-(4-Aminophenyl)benzothiazole
CID 234475
2-(4-Aminophenyl)-6-methylbenzothiazole
CID 7087
3,3'-Diethylthiatricarbocyanine iodide
CID 5702699
4-(1,3-Benzothiazol-2-Yl)-2-Methylaniline
CID 384525
4-(1,3-benzothiazol-2-yl)-N,N-dimethylaniline
CID 95755
3,3'-Diethyl-9-methylthiacarbocyanine iodide
CID 6364517
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline
CID 396813
Benzenamine, N,N-dimethyl-4-(6-methyl-2-benzothiazolyl)-
CID 82450
2-Phenylbenzothiazole
CID 13439

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline chloride?
The IUPAC name of 4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline chloride (CID 16953) is 4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline chloride.
What is the SMILES notation for 4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline chloride?
The canonical SMILES for 4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline chloride is Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C.[Cl-].
What is the InChIKey of 4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline chloride?
The InChIKey is JADVWWSKYZXRGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19N2S.ClH/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3;/h5-11H,1-4H3;1H/q+1;/p-1.
What are the key properties of 4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline chloride?
4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline chloride has a molecular weight of 318.87 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline chloride is sourced from PubChem (CID 16953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).