N,N-dimethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]aniline chloride

C16H17ClN4S — CID 25093111

IUPACN,N-dimethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]aniline chloride
SMILESCN(C)c1ccc(/N=N/c2sc3ccccc3[n+]2C)cc1.[Cl-]
InChIInChI=1S/C16H17N4S.ClH/c1-19(2)13-10-8-12(9-11-13)17-18-16-20(3)14-6-4-5-7-15(14)21-16;/h4-11H,1-3H3;1H/q+1;/p-1
InChIKeyVAFSCZKBDCHCEG-UHFFFAOYSA-M
MW332.86 g/mol
LogP1.21
Rot. Bonds3

About N,N-dimethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]aniline chloride

N,N-dimethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]aniline chloride (PubChem CID 25093111) has the molecular formula C16H17ClN4S and a molecular weight of 332.86 g/mol. Its IUPAC name is N,N-dimethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]aniline chloride.

Molecular Properties

Compound NameN,N-dimethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]aniline chloride
PubChem CID25093111
Molecular FormulaC16H17ClN4S
Molecular Weight332.86 g/mol
Exact Mass332.09
IUPAC NameN,N-dimethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]aniline chloride
SMILESCN(C)c1ccc(/N=N/c2sc3ccccc3[n+]2C)cc1.[Cl-]
InChIInChI=1S/C16H17N4S.ClH/c1-19(2)13-10-8-12(9-11-13)17-18-16-20(3)14-6-4-5-7-15(14)21-16;/h4-11H,1-3H3;1H/q+1;/p-1
InChIKeyVAFSCZKBDCHCEG-UHFFFAOYSA-M
XLogP1.21
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]aniline chloride?
The IUPAC name of N,N-dimethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]aniline chloride (CID 25093111) is N,N-dimethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]aniline chloride.
What is the SMILES notation for N,N-dimethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]aniline chloride?
The canonical SMILES for N,N-dimethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]aniline chloride is CN(C)c1ccc(/N=N/c2sc3ccccc3[n+]2C)cc1.[Cl-].
What is the InChIKey of N,N-dimethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]aniline chloride?
The InChIKey is VAFSCZKBDCHCEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17N4S.ClH/c1-19(2)13-10-8-12(9-11-13)17-18-16-20(3)14-6-4-5-7-15(14)21-16;/h4-11H,1-3H3;1H/q+1;/p-1.
What are the key properties of N,N-dimethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]aniline chloride?
N,N-dimethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]aniline chloride has a molecular weight of 332.86 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]aniline chloride is sourced from PubChem (CID 25093111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).