benzyl-[2-[N-ethyl-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]ethyl]-dimethylazanium;methyl sulfate

C29H36N6O4S2 — CID 11970477

IUPACbenzyl-[2-[N-ethyl-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]ethyl]-dimethylazanium;methyl sulfate
SMILESCCN(CC[N+](C)(C)Cc1ccccc1)c1ccc(/N=N/c2nc(-c3ccccc3)ns2)c(C)c1.COS(=O)(=O)[O-]
InChIInChI=1S/C28H33N6S.CH4O4S/c1-5-33(18-19-34(3,4)21-23-12-8-6-9-13-23)25-16-17-26(22(2)20-25)30-31-28-29-27(32-35-28)24-14-10-7-11-15-24;1-5-6(2,3)4/h6-17,20H,5,18-19,21H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1/b31-30+;
InChIKeyRIYYESAGBCPJQN-FJISBNMDSA-M
MW596.78 g/mol
LogP6.12
Rot. Bonds11

About benzyl-[2-[N-ethyl-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]ethyl]-dimethylazanium;methyl sulfate

benzyl-[2-[N-ethyl-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]ethyl]-dimethylazanium;methyl sulfate (PubChem CID 11970477) has the molecular formula C29H36N6O4S2 and a molecular weight of 596.78 g/mol. Its IUPAC name is benzyl-[2-[N-ethyl-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]ethyl]-dimethylazanium;methyl sulfate.

Molecular Properties

Compound Namebenzyl-[2-[N-ethyl-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]ethyl]-dimethylazanium;methyl sulfate
PubChem CID11970477
Molecular FormulaC29H36N6O4S2
Molecular Weight596.78 g/mol
Exact Mass596.22
IUPAC Namebenzyl-[2-[N-ethyl-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]ethyl]-dimethylazanium;methyl sulfate
SMILESCCN(CC[N+](C)(C)Cc1ccccc1)c1ccc(/N=N/c2nc(-c3ccccc3)ns2)c(C)c1.COS(=O)(=O)[O-]
InChIInChI=1S/C28H33N6S.CH4O4S/c1-5-33(18-19-34(3,4)21-23-12-8-6-9-13-23)25-16-17-26(22(2)20-25)30-31-28-29-27(32-35-28)24-14-10-7-11-15-24;1-5-6(2,3)4/h6-17,20H,5,18-19,21H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1/b31-30+;
InChIKeyRIYYESAGBCPJQN-FJISBNMDSA-M
XLogP6.12
TPSA120.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.78
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze benzyl-[2-[N-ethyl-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]ethyl]-dimethylazanium;methyl sulfate 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 benzyl-[2-[N-ethyl-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]ethyl]-dimethylazanium;methyl sulfate?
The IUPAC name of benzyl-[2-[N-ethyl-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]ethyl]-dimethylazanium;methyl sulfate (CID 11970477) is benzyl-[2-[N-ethyl-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]ethyl]-dimethylazanium;methyl sulfate.
What is the SMILES notation for benzyl-[2-[N-ethyl-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]ethyl]-dimethylazanium;methyl sulfate?
The canonical SMILES for benzyl-[2-[N-ethyl-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]ethyl]-dimethylazanium;methyl sulfate is CCN(CC[N+](C)(C)Cc1ccccc1)c1ccc(/N=N/c2nc(-c3ccccc3)ns2)c(C)c1.COS(=O)(=O)[O-].
What is the InChIKey of benzyl-[2-[N-ethyl-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]ethyl]-dimethylazanium;methyl sulfate?
The InChIKey is RIYYESAGBCPJQN-FJISBNMDSA-M. The full InChI is InChI=1S/C28H33N6S.CH4O4S/c1-5-33(18-19-34(3,4)21-23-12-8-6-9-13-23)25-16-17-26(22(2)20-25)30-31-28-29-27(32-35-28)24-14-10-7-11-15-24;1-5-6(2,3)4/h6-17,20H,5,18-19,21H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1/b31-30+;.
What are the key properties of benzyl-[2-[N-ethyl-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]ethyl]-dimethylazanium;methyl sulfate?
benzyl-[2-[N-ethyl-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]ethyl]-dimethylazanium;methyl sulfate has a molecular weight of 596.78 g/mol, XLogP of 6.12, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-[N-ethyl-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]ethyl]-dimethylazanium;methyl sulfate is sourced from PubChem (CID 11970477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).