4-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline;methane

C18H23N4S+ — CID 159160434

IUPAC4-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline;methane
SMILESC.Cc1ccc2c(c1)sc(/N=N/c1ccc(N(C)C)cc1)[n+]2C
InChIInChI=1S/C17H19N4S.CH4/c1-12-5-10-15-16(11-12)22-17(21(15)4)19-18-13-6-8-14(9-7-13)20(2)3;/h5-11H,1-4H3;1H4/q+1;
InChIKeyKKKNACABIULYKA-UHFFFAOYSA-N
MW327.48 g/mol
LogP5.15
Rot. Bonds3

About 4-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline;methane

4-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline;methane (PubChem CID 159160434) has the molecular formula C18H23N4S+ and a molecular weight of 327.48 g/mol. Its IUPAC name is 4-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline;methane.

Molecular Properties

Compound Name4-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline;methane
PubChem CID159160434
Molecular FormulaC18H23N4S+
Molecular Weight327.48 g/mol
Exact Mass327.16
IUPAC Name4-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline;methane
SMILESC.Cc1ccc2c(c1)sc(/N=N/c1ccc(N(C)C)cc1)[n+]2C
InChIInChI=1S/C17H19N4S.CH4/c1-12-5-10-15-16(11-12)22-17(21(15)4)19-18-13-6-8-14(9-7-13)20(2)3;/h5-11H,1-4H3;1H4/q+1;
InChIKeyKKKNACABIULYKA-UHFFFAOYSA-N
XLogP5.15
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.48
LogP ≤ 55.15
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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Related Compounds

3-[4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-methylanilino]propanenitrile
CID 131699144
4-[(3-butyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline
CID 20531309
4-[[4-[(2-chloro-4-methylphenyl)diazenyl]phenyl]diazenyl]-N,N-dimethylaniline
CID 90129084
4-[(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)diazenyl]-N,N-dimethylaniline
CID 23806
N,N-dimethyl-4-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)aniline
CID 58659886
4-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline
CID 58659961
(NE)-N-[1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethylidene]hydroxylamine
CID 135538380
bis[2-[N-ethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate
CID 90355897
N,N-dimethyl-4-[(5-methyl-2-pyridinyl)diazenyl]aniline
CID 87314088
4-[(E)-2-(3-benzyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline bromide
CID 67572081
N,N-dibenzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
CID 87674006
4-[(4-iodophenyl)diazenyl]-N,N-dimethylaniline
CID 577894

Frequently Asked Questions

What is the IUPAC name of 4-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline;methane?
The IUPAC name of 4-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline;methane (CID 159160434) is 4-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline;methane.
What is the SMILES notation for 4-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline;methane?
The canonical SMILES for 4-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline;methane is C.Cc1ccc2c(c1)sc(/N=N/c1ccc(N(C)C)cc1)[n+]2C.
What is the InChIKey of 4-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline;methane?
The InChIKey is KKKNACABIULYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N4S.CH4/c1-12-5-10-15-16(11-12)22-17(21(15)4)19-18-13-6-8-14(9-7-13)20(2)3;/h5-11H,1-4H3;1H4/q+1;.
What are the key properties of 4-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline;methane?
4-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline;methane has a molecular weight of 327.48 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline;methane is sourced from PubChem (CID 159160434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).