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

C20H22N4O2S — CID 87610304

IUPACN-benzyl-N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate
SMILESCC(=O)[O-].CN(Cc1ccccc1)c1ccc(/N=N/c2scc[n+]2C)cc1
InChIInChI=1S/C18H19N4S.C2H4O2/c1-21-12-13-23-18(21)20-19-16-8-10-17(11-9-16)22(2)14-15-6-4-3-5-7-15;1-2(3)4/h3-13H,14H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyDWCQZAYNBVWVDX-UHFFFAOYSA-M
MW382.49 g/mol
LogP3.38
Rot. Bonds5

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

N-benzyl-N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate (PubChem CID 87610304) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-benzyl-N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate.

Molecular Properties

Compound NameN-benzyl-N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate
PubChem CID87610304
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC NameN-benzyl-N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate
SMILESCC(=O)[O-].CN(Cc1ccccc1)c1ccc(/N=N/c2scc[n+]2C)cc1
InChIInChI=1S/C18H19N4S.C2H4O2/c1-21-12-13-23-18(21)20-19-16-8-10-17(11-9-16)22(2)14-15-6-4-3-5-7-15;1-2(3)4/h3-13H,14H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyDWCQZAYNBVWVDX-UHFFFAOYSA-M
XLogP3.38
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N,N'-dimethyl-N,N'-bis[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine
CID 121364421
N-benzyl-4-[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline
CID 87610236
N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline bromide
CID 87610265
N,N-dibenzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate
CID 87676353
N-methyl-N-[2-[2-[2-[N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethoxy]ethyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline dichloride
CID 130422065
N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline;methyl sulfate
CID 87610602
4-[[4-[benzyl(methyl)amino]phenyl]diazenyl]aniline
CID 149144793
zinc;bis(N,N-diethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline);tetrachloride
CID 138400967
N-benzyl-4-[(2,3-dimethyl-1H-1,2,4-triazol-2-ium-5-yl)diazenyl]-N-methylaniline
CID 135966530
N-benzyl-4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N,3-dimethylaniline
CID 59207781
zinc;bis(N-benzyl-4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-methylaniline);tetrachloride
CID 138402450
carbanide;N,N'-dimethyl-N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine
CID 160893105

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate?
The IUPAC name of N-benzyl-N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate (CID 87610304) is N-benzyl-N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate.
What is the SMILES notation for N-benzyl-N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate?
The canonical SMILES for N-benzyl-N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate is CC(=O)[O-].CN(Cc1ccccc1)c1ccc(/N=N/c2scc[n+]2C)cc1.
What is the InChIKey of N-benzyl-N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate?
The InChIKey is DWCQZAYNBVWVDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19N4S.C2H4O2/c1-21-12-13-23-18(21)20-19-16-8-10-17(11-9-16)22(2)14-15-6-4-3-5-7-15;1-2(3)4/h3-13H,14H2,1-2H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of N-benzyl-N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate?
N-benzyl-N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate has a molecular weight of 382.49 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate is sourced from PubChem (CID 87610304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).