benzyl-[2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl]-dimethylazanium

C23H31N5S+2 — CID 23109785

IUPACbenzyl-[2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl]-dimethylazanium
SMILESCCN(CC[N+](C)(C)Cc1ccccc1)c1ccc(/N=N/c2scc[n+]2C)cc1
InChIInChI=1S/C23H31N5S/c1-5-27(15-17-28(3,4)19-20-9-7-6-8-10-20)22-13-11-21(12-14-22)24-25-23-26(2)16-18-29-23/h6-14,16,18H,5,15,17,19H2,1-4H3/q+2
InChIKeyBOGCNSSIJDWAIX-UHFFFAOYSA-N
MW409.60 g/mol
LogP5.09
Rot. Bonds9

About benzyl-[2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl]-dimethylazanium

benzyl-[2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl]-dimethylazanium (PubChem CID 23109785) has the molecular formula C23H31N5S+2 and a molecular weight of 409.60 g/mol. Its IUPAC name is benzyl-[2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl]-dimethylazanium.

Molecular Properties

Compound Namebenzyl-[2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl]-dimethylazanium
PubChem CID23109785
Molecular FormulaC23H31N5S+2
Molecular Weight409.60 g/mol
Exact Mass409.23
IUPAC Namebenzyl-[2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl]-dimethylazanium
SMILESCCN(CC[N+](C)(C)Cc1ccccc1)c1ccc(/N=N/c2scc[n+]2C)cc1
InChIInChI=1S/C23H31N5S/c1-5-27(15-17-28(3,4)19-20-9-7-6-8-10-20)22-13-11-21(12-14-22)24-25-23-26(2)16-18-29-23/h6-14,16,18H,5,15,17,19H2,1-4H3/q+2
InChIKeyBOGCNSSIJDWAIX-UHFFFAOYSA-N
XLogP5.09
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.60
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze benzyl-[2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl]-dimethylazanium 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-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl]-dimethylazanium?
The IUPAC name of benzyl-[2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl]-dimethylazanium (CID 23109785) is benzyl-[2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl]-dimethylazanium.
What is the SMILES notation for benzyl-[2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl]-dimethylazanium?
The canonical SMILES for benzyl-[2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl]-dimethylazanium is CCN(CC[N+](C)(C)Cc1ccccc1)c1ccc(/N=N/c2scc[n+]2C)cc1.
What is the InChIKey of benzyl-[2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl]-dimethylazanium?
The InChIKey is BOGCNSSIJDWAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5S/c1-5-27(15-17-28(3,4)19-20-9-7-6-8-10-20)22-13-11-21(12-14-22)24-25-23-26(2)16-18-29-23/h6-14,16,18H,5,15,17,19H2,1-4H3/q+2.
What are the key properties of benzyl-[2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl]-dimethylazanium?
benzyl-[2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl]-dimethylazanium has a molecular weight of 409.60 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl]-dimethylazanium is sourced from PubChem (CID 23109785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).