N-[(E)-(3-butyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-ethylaniline

C19H23N4S+ — CID 23278964

IUPACN-[(E)-(3-butyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-ethylaniline
SMILESCCCC[n+]1c(/N=N/N(CC)c2ccccc2)sc2ccccc21
InChIInChI=1S/C19H23N4S/c1-3-5-15-22-17-13-9-10-14-18(17)24-19(22)20-21-23(4-2)16-11-7-6-8-12-16/h6-14H,3-5,15H2,1-2H3/q+1
InChIKeyJBCAMLXSXFVWPK-UHFFFAOYSA-N
MW339.49 g/mol
LogP5.51
Rot. Bonds7

About N-[(E)-(3-butyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-ethylaniline

N-[(E)-(3-butyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-ethylaniline (PubChem CID 23278964) has the molecular formula C19H23N4S+ and a molecular weight of 339.49 g/mol. Its IUPAC name is N-[(E)-(3-butyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-ethylaniline.

Molecular Properties

Compound NameN-[(E)-(3-butyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-ethylaniline
PubChem CID23278964
Molecular FormulaC19H23N4S+
Molecular Weight339.49 g/mol
Exact Mass339.16
IUPAC NameN-[(E)-(3-butyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-ethylaniline
SMILESCCCC[n+]1c(/N=N/N(CC)c2ccccc2)sc2ccccc21
InChIInChI=1S/C19H23N4S/c1-3-5-15-22-17-13-9-10-14-18(17)24-19(22)20-21-23(4-2)16-11-7-6-8-12-16/h6-14H,3-5,15H2,1-2H3/q+1
InChIKeyJBCAMLXSXFVWPK-UHFFFAOYSA-N
XLogP5.51
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.49
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-phenylacetamide
CID 20695756
2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine
CID 54084639
4-[(3-butyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline
CID 20531309
phenyl-[3-[[(2-phenyldiazenyl-1,3-benzothiazol-3-ium-3-yl)methyldisulfanyl]methyl]-1,3-benzothiazol-3-ium-2-yl]diazene
CID 59858272
3-propyl-1,3-benzothiazol-3-ium-2-amine
CID 52904080
N,N-dimethyl-4-[(E)-2-(3-octyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline
CID 58900947
(3-ethyl-1,3-benzothiazol-3-ium-2-yl)imino-triphenyl-lambda5-phosphane tetrafluoroborate
CID 12519188
N-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyl]-N-(1-trimethylsilylethyl)aniline
CID 20615902
(E)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol chloride
CID 23192492
N,N-dimethyl-1-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyl]pyridin-1-ium-4-amine
CID 102531222
3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propan-1-ol iodide
CID 45379286
N,N-diethyl-4-[(E)-2-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
CID 53315275

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-butyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-ethylaniline?
The IUPAC name of N-[(E)-(3-butyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-ethylaniline (CID 23278964) is N-[(E)-(3-butyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-ethylaniline.
What is the SMILES notation for N-[(E)-(3-butyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-ethylaniline?
The canonical SMILES for N-[(E)-(3-butyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-ethylaniline is CCCC[n+]1c(/N=N/N(CC)c2ccccc2)sc2ccccc21.
What is the InChIKey of N-[(E)-(3-butyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-ethylaniline?
The InChIKey is JBCAMLXSXFVWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N4S/c1-3-5-15-22-17-13-9-10-14-18(17)24-19(22)20-21-23(4-2)16-11-7-6-8-12-16/h6-14H,3-5,15H2,1-2H3/q+1.
What are the key properties of N-[(E)-(3-butyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-ethylaniline?
N-[(E)-(3-butyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-ethylaniline has a molecular weight of 339.49 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-butyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-ethylaniline is sourced from PubChem (CID 23278964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).