N-benzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate

C21H24N4O2S — CID 87610510

IUPACN-benzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate
SMILESCC(=O)[O-].Cc1sc(/N=N/c2ccc(NCc3ccccc3)cc2)[n+](C)c1C
InChIInChI=1S/C19H20N4S.C2H4O2/c1-14-15(2)24-19(23(14)3)22-21-18-11-9-17(10-12-18)20-13-16-7-5-4-6-8-16;1-2(3)4/h4-12H,13H2,1-3H3;1H3,(H,3,4)
InChIKeyDHONSLOKICLYRY-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.97
Rot. Bonds5

About N-benzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate

N-benzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate (PubChem CID 87610510) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-benzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate.

Molecular Properties

Compound NameN-benzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate
PubChem CID87610510
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN-benzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate
SMILESCC(=O)[O-].Cc1sc(/N=N/c2ccc(NCc3ccccc3)cc2)[n+](C)c1C
InChIInChI=1S/C19H20N4S.C2H4O2/c1-14-15(2)24-19(23(14)3)22-21-18-11-9-17(10-12-18)20-13-16-7-5-4-6-8-16;1-2(3)4/h4-12H,13H2,1-3H3;1H3,(H,3,4)
InChIKeyDHONSLOKICLYRY-UHFFFAOYSA-N
XLogP3.97
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-benzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate?
The IUPAC name of N-benzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate (CID 87610510) is N-benzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate.
What is the SMILES notation for N-benzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate?
The canonical SMILES for N-benzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate is CC(=O)[O-].Cc1sc(/N=N/c2ccc(NCc3ccccc3)cc2)[n+](C)c1C.
What is the InChIKey of N-benzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate?
The InChIKey is DHONSLOKICLYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4S.C2H4O2/c1-14-15(2)24-19(23(14)3)22-21-18-11-9-17(10-12-18)20-13-16-7-5-4-6-8-16;1-2(3)4/h4-12H,13H2,1-3H3;1H3,(H,3,4).
What are the key properties of N-benzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate?
N-benzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate has a molecular weight of 396.52 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate is sourced from PubChem (CID 87610510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).