N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-ethyl-3-methylaniline acetate

C23H28N4O2S — CID 87609796

IUPACN-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-ethyl-3-methylaniline acetate
SMILESCC(=O)[O-].CCN(Cc1ccccc1)c1ccc(/N=N/c2sc(C)c[n+]2C)c(C)c1
InChIInChI=1S/C21H25N4S.C2H4O2/c1-5-25(15-18-9-7-6-8-10-18)19-11-12-20(16(2)13-19)22-23-21-24(4)14-17(3)26-21;1-2(3)4/h6-14H,5,15H2,1-4H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyDGTZMYOMXVZFDE-UHFFFAOYSA-M
MW424.57 g/mol
LogP4.39
Rot. Bonds6

About N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-ethyl-3-methylaniline acetate

N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-ethyl-3-methylaniline acetate (PubChem CID 87609796) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-ethyl-3-methylaniline acetate.

Molecular Properties

Compound NameN-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-ethyl-3-methylaniline acetate
PubChem CID87609796
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC NameN-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-ethyl-3-methylaniline acetate
SMILESCC(=O)[O-].CCN(Cc1ccccc1)c1ccc(/N=N/c2sc(C)c[n+]2C)c(C)c1
InChIInChI=1S/C21H25N4S.C2H4O2/c1-5-25(15-18-9-7-6-8-10-18)19-11-12-20(16(2)13-19)22-23-21-24(4)14-17(3)26-21;1-2(3)4/h6-14H,5,15H2,1-4H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyDGTZMYOMXVZFDE-UHFFFAOYSA-M
XLogP4.39
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.39
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-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate
CID 87610299
N,N-dibenzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate
CID 87676353
N-benzyl-N-ethyl-4-[(5-methoxy-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-3-methylaniline;methyl sulfate
CID 87610535
N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate
CID 87611479
N,N-dibenzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline chloride
CID 87674519
N,N-dibenzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide
CID 87674180
4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid
CID 87731430
N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline;methyl sulfate
CID 87610602
N-benzyl-N-ethyl-3-methyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]aniline
CID 15404927
sodium 3-[N-ethyl-3-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]anilino]propane-1-sulfonate
CID 23688964
N-benzyl-4-[(3,5-dimethyl-2H-1,3-thiazol-2-yl)diazenyl]-N-ethyl-3-methylaniline
CID 87795616
3-[[N-ethyl-3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]anilino]methyl]benzenesulfonic acid
CID 163437734

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-ethyl-3-methylaniline acetate?
The IUPAC name of N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-ethyl-3-methylaniline acetate (CID 87609796) is N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-ethyl-3-methylaniline acetate.
What is the SMILES notation for N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-ethyl-3-methylaniline acetate?
The canonical SMILES for N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-ethyl-3-methylaniline acetate is CC(=O)[O-].CCN(Cc1ccccc1)c1ccc(/N=N/c2sc(C)c[n+]2C)c(C)c1.
What is the InChIKey of N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-ethyl-3-methylaniline acetate?
The InChIKey is DGTZMYOMXVZFDE-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25N4S.C2H4O2/c1-5-25(15-18-9-7-6-8-10-18)19-11-12-20(16(2)13-19)22-23-21-24(4)14-17(3)26-21;1-2(3)4/h6-14H,5,15H2,1-4H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-ethyl-3-methylaniline acetate?
N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-ethyl-3-methylaniline acetate has a molecular weight of 424.57 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-ethyl-3-methylaniline acetate is sourced from PubChem (CID 87609796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).