4-[(3-butyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline

C20H25N4OS+ — CID 20531309

IUPAC4-[(3-butyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline
SMILESCCCC[n+]1c(/N=N/c2ccc(N(C)C)cc2)sc2cc(OC)ccc21
InChIInChI=1S/C20H25N4OS/c1-5-6-13-24-18-12-11-17(25-4)14-19(18)26-20(24)22-21-15-7-9-16(10-8-15)23(2)3/h7-12,14H,5-6,13H2,1-4H3/q+1
InChIKeyZMYGPSZETKKLQU-UHFFFAOYSA-N
MW369.51 g/mol
LogP5.48
Rot. Bonds7

About 4-[(3-butyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline

4-[(3-butyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline (PubChem CID 20531309) has the molecular formula C20H25N4OS+ and a molecular weight of 369.51 g/mol. Its IUPAC name is 4-[(3-butyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(3-butyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline
PubChem CID20531309
Molecular FormulaC20H25N4OS+
Molecular Weight369.51 g/mol
Exact Mass369.17
IUPAC Name4-[(3-butyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline
SMILESCCCC[n+]1c(/N=N/c2ccc(N(C)C)cc2)sc2cc(OC)ccc21
InChIInChI=1S/C20H25N4OS/c1-5-6-13-24-18-12-11-17(25-4)14-19(18)26-20(24)22-21-15-7-9-16(10-8-15)23(2)3/h7-12,14H,5-6,13H2,1-4H3/q+1
InChIKeyZMYGPSZETKKLQU-UHFFFAOYSA-N
XLogP5.48
TPSA41.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Launch Full Analysis

Related Compounds

4-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 67571860
3-[4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-methylanilino]propanenitrile
CID 131699144
4-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline
CID 58659961
4-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline;methane
CID 159160434
zinc;bis(3-[2-[[4-[2-chloroethyl(ethyl)amino]phenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanimidate);dichloride;dihydrochloride
CID 138401804
4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 18830136
4-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]diazenyl]-N,N-dimethylaniline bromide
CID 122538081
N,N-diethyl-4-[(4-methoxyphenyl)diazenyl]aniline
CID 10589059
3-[2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanimidate;hydrochloride
CID 170839565
2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl 2-methylprop-2-enoate;methanesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 158491134
4-N,4-N-bis(4-methoxyphenyl)-1-N,1-N-dimethylbenzene-1,4-diamine
CID 70476118
3-[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate
CID 87732812

Frequently Asked Questions

What is the IUPAC name of 4-[(3-butyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(3-butyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline (CID 20531309) is 4-[(3-butyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(3-butyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(3-butyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline is CCCC[n+]1c(/N=N/c2ccc(N(C)C)cc2)sc2cc(OC)ccc21.
What is the InChIKey of 4-[(3-butyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline?
The InChIKey is ZMYGPSZETKKLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N4OS/c1-5-6-13-24-18-12-11-17(25-4)14-19(18)26-20(24)22-21-15-7-9-16(10-8-15)23(2)3/h7-12,14H,5-6,13H2,1-4H3/q+1.
What are the key properties of 4-[(3-butyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline?
4-[(3-butyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline has a molecular weight of 369.51 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-butyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline is sourced from PubChem (CID 20531309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).