N-benzyl-4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-methylaniline bromide

C18H21BrN6 — CID 12011963

IUPACN-benzyl-4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-methylaniline bromide
SMILESCN(Cc1ccccc1)c1ccc(/N=N/c2n(C)nc[n+]2C)cc1.[Br-]
InChIInChI=1S/C18H21N6.BrH/c1-22(13-15-7-5-4-6-8-15)17-11-9-16(10-12-17)20-21-18-23(2)14-19-24(18)3;/h4-12,14H,13H2,1-3H3;1H/q+1;/p-1
InChIKeySYHRPJPCZWZVSR-UHFFFAOYSA-M
MW401.31 g/mol
LogP0.30
Rot. Bonds5

About N-benzyl-4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-methylaniline bromide

N-benzyl-4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-methylaniline bromide (PubChem CID 12011963) has the molecular formula C18H21BrN6 and a molecular weight of 401.31 g/mol. Its IUPAC name is N-benzyl-4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-methylaniline bromide.

Molecular Properties

Compound NameN-benzyl-4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-methylaniline bromide
PubChem CID12011963
Molecular FormulaC18H21BrN6
Molecular Weight401.31 g/mol
Exact Mass400.10
IUPAC NameN-benzyl-4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-methylaniline bromide
SMILESCN(Cc1ccccc1)c1ccc(/N=N/c2n(C)nc[n+]2C)cc1.[Br-]
InChIInChI=1S/C18H21N6.BrH/c1-22(13-15-7-5-4-6-8-15)17-11-9-16(10-12-17)20-21-18-23(2)14-19-24(18)3;/h4-12,14H,13H2,1-3H3;1H/q+1;/p-1
InChIKeySYHRPJPCZWZVSR-UHFFFAOYSA-M
XLogP0.30
TPSA49.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 50.30
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-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-methylaniline bromide?
The IUPAC name of N-benzyl-4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-methylaniline bromide (CID 12011963) is N-benzyl-4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-methylaniline bromide.
What is the SMILES notation for N-benzyl-4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-methylaniline bromide?
The canonical SMILES for N-benzyl-4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-methylaniline bromide is CN(Cc1ccccc1)c1ccc(/N=N/c2n(C)nc[n+]2C)cc1.[Br-].
What is the InChIKey of N-benzyl-4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-methylaniline bromide?
The InChIKey is SYHRPJPCZWZVSR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21N6.BrH/c1-22(13-15-7-5-4-6-8-15)17-11-9-16(10-12-17)20-21-18-23(2)14-19-24(18)3;/h4-12,14H,13H2,1-3H3;1H/q+1;/p-1.
What are the key properties of N-benzyl-4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-methylaniline bromide?
N-benzyl-4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-methylaniline bromide has a molecular weight of 401.31 g/mol, XLogP of 0.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-methylaniline bromide is sourced from PubChem (CID 12011963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).