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

C27H28N4O2S — CID 87676353

IUPACN,N-dibenzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate
SMILESCC(=O)[O-].Cc1c[n+](C)c(/N=N/c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)s1
InChIInChI=1S/C25H25N4S.C2H4O2/c1-20-17-28(2)25(30-20)27-26-23-13-15-24(16-14-23)29(18-21-9-5-3-6-10-21)19-22-11-7-4-8-12-22;1-2(3)4/h3-17H,18-19H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyIYNUGRSNBLMKRT-UHFFFAOYSA-M
MW472.61 g/mol
LogP5.26
Rot. Bonds7

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

N,N-dibenzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate (PubChem CID 87676353) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is N,N-dibenzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate.

Molecular Properties

Compound NameN,N-dibenzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate
PubChem CID87676353
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC NameN,N-dibenzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate
SMILESCC(=O)[O-].Cc1c[n+](C)c(/N=N/c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)s1
InChIInChI=1S/C25H25N4S.C2H4O2/c1-20-17-28(2)25(30-20)27-26-23-13-15-24(16-14-23)29(18-21-9-5-3-6-10-21)19-22-11-7-4-8-12-22;1-2(3)4/h3-17H,18-19H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyIYNUGRSNBLMKRT-UHFFFAOYSA-M
XLogP5.26
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.26
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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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate?
The IUPAC name of N,N-dibenzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate (CID 87676353) is N,N-dibenzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate.
What is the SMILES notation for N,N-dibenzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate?
The canonical SMILES for N,N-dibenzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate is CC(=O)[O-].Cc1c[n+](C)c(/N=N/c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)s1.
What is the InChIKey of N,N-dibenzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate?
The InChIKey is IYNUGRSNBLMKRT-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H25N4S.C2H4O2/c1-20-17-28(2)25(30-20)27-26-23-13-15-24(16-14-23)29(18-21-9-5-3-6-10-21)19-22-11-7-4-8-12-22;1-2(3)4/h3-17H,18-19H2,1-2H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of N,N-dibenzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate?
N,N-dibenzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate has a molecular weight of 472.61 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate is sourced from PubChem (CID 87676353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).