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

C18H21N6+ — CID 6400576

IUPACN-benzyl-4-[(2,5-dimethyltriazol-1-ium-1-yl)diazenyl]-N-methylaniline
SMILESCc1cnn(C)[n+]1/N=N/c1ccc(N(C)Cc2ccccc2)cc1
InChIInChI=1S/C18H21N6/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/q+1/b21-20+
InChIKeyNGFDVGBCUBRDOA-QZQOTICOSA-N
MW321.41 g/mol
LogP3.20
Rot. Bonds5

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

N-benzyl-4-[(2,5-dimethyltriazol-1-ium-1-yl)diazenyl]-N-methylaniline (PubChem CID 6400576) has the molecular formula C18H21N6+ and a molecular weight of 321.41 g/mol. Its IUPAC name is N-benzyl-4-[(2,5-dimethyltriazol-1-ium-1-yl)diazenyl]-N-methylaniline.

Molecular Properties

Compound NameN-benzyl-4-[(2,5-dimethyltriazol-1-ium-1-yl)diazenyl]-N-methylaniline
PubChem CID6400576
Molecular FormulaC18H21N6+
Molecular Weight321.41 g/mol
Exact Mass321.18
IUPAC NameN-benzyl-4-[(2,5-dimethyltriazol-1-ium-1-yl)diazenyl]-N-methylaniline
SMILESCc1cnn(C)[n+]1/N=N/c1ccc(N(C)Cc2ccccc2)cc1
InChIInChI=1S/C18H21N6/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/q+1/b21-20+
InChIKeyNGFDVGBCUBRDOA-QZQOTICOSA-N
XLogP3.20
TPSA49.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 53.20
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?
The IUPAC name of N-benzyl-4-[(2,5-dimethyltriazol-1-ium-1-yl)diazenyl]-N-methylaniline (CID 6400576) is N-benzyl-4-[(2,5-dimethyltriazol-1-ium-1-yl)diazenyl]-N-methylaniline.
What is the SMILES notation for N-benzyl-4-[(2,5-dimethyltriazol-1-ium-1-yl)diazenyl]-N-methylaniline?
The canonical SMILES for N-benzyl-4-[(2,5-dimethyltriazol-1-ium-1-yl)diazenyl]-N-methylaniline is Cc1cnn(C)[n+]1/N=N/c1ccc(N(C)Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-4-[(2,5-dimethyltriazol-1-ium-1-yl)diazenyl]-N-methylaniline?
The InChIKey is NGFDVGBCUBRDOA-QZQOTICOSA-N. The full InChI is InChI=1S/C18H21N6/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/q+1/b21-20+.
What are the key properties of N-benzyl-4-[(2,5-dimethyltriazol-1-ium-1-yl)diazenyl]-N-methylaniline?
N-benzyl-4-[(2,5-dimethyltriazol-1-ium-1-yl)diazenyl]-N-methylaniline has a molecular weight of 321.41 g/mol, XLogP of 3.20, 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 is sourced from PubChem (CID 6400576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).