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

C24H30N4O2S — CID 87610299

IUPACN-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate
SMILESCC(=O)[O-].CCN(Cc1ccccc1)c1ccc(/N=N/c2sc(C)c(C)[n+]2C)c(C)c1
InChIInChI=1S/C22H27N4S.C2H4O2/c1-6-26(15-19-10-8-7-9-11-19)20-12-13-21(16(2)14-20)23-24-22-25(5)17(3)18(4)27-22;1-2(3)4/h7-14H,6,15H2,1-5H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyPIEUVUJGJLHGCN-UHFFFAOYSA-M
MW438.60 g/mol
LogP4.70
Rot. Bonds6

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

N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate (PubChem CID 87610299) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate.

Molecular Properties

Compound NameN-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate
PubChem CID87610299
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC NameN-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate
SMILESCC(=O)[O-].CCN(Cc1ccccc1)c1ccc(/N=N/c2sc(C)c(C)[n+]2C)c(C)c1
InChIInChI=1S/C22H27N4S.C2H4O2/c1-6-26(15-19-10-8-7-9-11-19)20-12-13-21(16(2)14-20)23-24-22-25(5)17(3)18(4)27-22;1-2(3)4/h7-14H,6,15H2,1-5H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyPIEUVUJGJLHGCN-UHFFFAOYSA-M
XLogP4.70
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.70
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate?
The IUPAC name of N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate (CID 87610299) is N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate.
What is the SMILES notation for N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate?
The canonical SMILES for N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate is CC(=O)[O-].CCN(Cc1ccccc1)c1ccc(/N=N/c2sc(C)c(C)[n+]2C)c(C)c1.
What is the InChIKey of N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate?
The InChIKey is PIEUVUJGJLHGCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H27N4S.C2H4O2/c1-6-26(15-19-10-8-7-9-11-19)20-12-13-21(16(2)14-20)23-24-22-25(5)17(3)18(4)27-22;1-2(3)4/h7-14H,6,15H2,1-5H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate?
N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate has a molecular weight of 438.60 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate is sourced from PubChem (CID 87610299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).