N-benzyl-4-[(2,5-dimethyltriazol-1-ium-1-yl)diazenyl]-N-methylaniline chloride

C18H21ClN6 — CID 6400575

IUPACN-benzyl-4-[(2,5-dimethyltriazol-1-ium-1-yl)diazenyl]-N-methylaniline chloride
SMILESCc1cnn(C)[n+]1/N=N/c1ccc(N(C)Cc2ccccc2)cc1.[Cl-]
InChIInChI=1S/C18H21N6.ClH/c1-15-13-19-23(3)24(15)21-20-17-9-11-18(12-10-17)22(2)14-16-7-5-4-6-8-16;/h4-13H,14H2,1-3H3;1H/q+1;/p-1/b21-20+;
InChIKeyVAHZZJOEFIYVCL-ANVLNOONSA-M
MW356.86 g/mol
LogP0.20
Rot. Bonds5

About N-benzyl-4-[(2,5-dimethyltriazol-1-ium-1-yl)diazenyl]-N-methylaniline chloride

N-benzyl-4-[(2,5-dimethyltriazol-1-ium-1-yl)diazenyl]-N-methylaniline chloride (PubChem CID 6400575) has the molecular formula C18H21ClN6 and a molecular weight of 356.86 g/mol. Its IUPAC name is N-benzyl-4-[(2,5-dimethyltriazol-1-ium-1-yl)diazenyl]-N-methylaniline chloride.

Molecular Properties

Compound NameN-benzyl-4-[(2,5-dimethyltriazol-1-ium-1-yl)diazenyl]-N-methylaniline chloride
PubChem CID6400575
Molecular FormulaC18H21ClN6
Molecular Weight356.86 g/mol
Exact Mass356.15
IUPAC NameN-benzyl-4-[(2,5-dimethyltriazol-1-ium-1-yl)diazenyl]-N-methylaniline chloride
SMILESCc1cnn(C)[n+]1/N=N/c1ccc(N(C)Cc2ccccc2)cc1.[Cl-]
InChIInChI=1S/C18H21N6.ClH/c1-15-13-19-23(3)24(15)21-20-17-9-11-18(12-10-17)22(2)14-16-7-5-4-6-8-16;/h4-13H,14H2,1-3H3;1H/q+1;/p-1/b21-20+;
InChIKeyVAHZZJOEFIYVCL-ANVLNOONSA-M
XLogP0.20
TPSA49.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-benzyl-4-[(2,5-dimethyltriazol-1-ium-1-yl)diazenyl]-N-methylaniline chloride?
The IUPAC name of N-benzyl-4-[(2,5-dimethyltriazol-1-ium-1-yl)diazenyl]-N-methylaniline chloride (CID 6400575) is N-benzyl-4-[(2,5-dimethyltriazol-1-ium-1-yl)diazenyl]-N-methylaniline chloride.
What is the SMILES notation for N-benzyl-4-[(2,5-dimethyltriazol-1-ium-1-yl)diazenyl]-N-methylaniline chloride?
The canonical SMILES for N-benzyl-4-[(2,5-dimethyltriazol-1-ium-1-yl)diazenyl]-N-methylaniline chloride is Cc1cnn(C)[n+]1/N=N/c1ccc(N(C)Cc2ccccc2)cc1.[Cl-].
What is the InChIKey of N-benzyl-4-[(2,5-dimethyltriazol-1-ium-1-yl)diazenyl]-N-methylaniline chloride?
The InChIKey is VAHZZJOEFIYVCL-ANVLNOONSA-M. The full InChI is InChI=1S/C18H21N6.ClH/c1-15-13-19-23(3)24(15)21-20-17-9-11-18(12-10-17)22(2)14-16-7-5-4-6-8-16;/h4-13H,14H2,1-3H3;1H/q+1;/p-1/b21-20+;.
What are the key properties of N-benzyl-4-[(2,5-dimethyltriazol-1-ium-1-yl)diazenyl]-N-methylaniline chloride?
N-benzyl-4-[(2,5-dimethyltriazol-1-ium-1-yl)diazenyl]-N-methylaniline chloride has a molecular weight of 356.86 g/mol, XLogP of 0.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(2,5-dimethyltriazol-1-ium-1-yl)diazenyl]-N-methylaniline chloride is sourced from PubChem (CID 6400575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).