4-[4-[1-[(4-tert-butylphenyl)methyl]-1-methyltriazol-1-ium-4-yl]-2-methoxyphenyl]-2-methylpyridine

C27H31N4O+ — CID 91062717

IUPAC4-[4-[1-[(4-tert-butylphenyl)methyl]-1-methyltriazol-1-ium-4-yl]-2-methoxyphenyl]-2-methylpyridine
SMILESCOc1cc(C2=C[N+](C)(Cc3ccc(C(C)(C)C)cc3)N=N2)ccc1-c1ccnc(C)c1
InChIInChI=1S/C27H31N4O/c1-19-15-21(13-14-28-19)24-12-9-22(16-26(24)32-6)25-18-31(5,30-29-25)17-20-7-10-23(11-8-20)27(2,3)4/h7-16,18H,17H2,1-6H3/q+1
InChIKeyABHVOVCBAYSAJC-UHFFFAOYSA-N
MW427.57 g/mol
LogP6.69
Rot. Bonds5

About 4-[4-[1-[(4-tert-butylphenyl)methyl]-1-methyltriazol-1-ium-4-yl]-2-methoxyphenyl]-2-methylpyridine

4-[4-[1-[(4-tert-butylphenyl)methyl]-1-methyltriazol-1-ium-4-yl]-2-methoxyphenyl]-2-methylpyridine (PubChem CID 91062717) has the molecular formula C27H31N4O+ and a molecular weight of 427.57 g/mol. Its IUPAC name is 4-[4-[1-[(4-tert-butylphenyl)methyl]-1-methyltriazol-1-ium-4-yl]-2-methoxyphenyl]-2-methylpyridine.

Molecular Properties

Compound Name4-[4-[1-[(4-tert-butylphenyl)methyl]-1-methyltriazol-1-ium-4-yl]-2-methoxyphenyl]-2-methylpyridine
PubChem CID91062717
Molecular FormulaC27H31N4O+
Molecular Weight427.57 g/mol
Exact Mass427.25
IUPAC Name4-[4-[1-[(4-tert-butylphenyl)methyl]-1-methyltriazol-1-ium-4-yl]-2-methoxyphenyl]-2-methylpyridine
SMILESCOc1cc(C2=C[N+](C)(Cc3ccc(C(C)(C)C)cc3)N=N2)ccc1-c1ccnc(C)c1
InChIInChI=1S/C27H31N4O/c1-19-15-21(13-14-28-19)24-12-9-22(16-26(24)32-6)25-18-31(5,30-29-25)17-20-7-10-23(11-8-20)27(2,3)4/h7-16,18H,17H2,1-6H3/q+1
InChIKeyABHVOVCBAYSAJC-UHFFFAOYSA-N
XLogP6.69
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[1-[(4-tert-butylphenyl)methyl]-1-methyltriazol-1-ium-4-yl]-2-methoxyphenyl]-2-methylpyridine 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 4-[4-[1-[(4-tert-butylphenyl)methyl]-1-methyltriazol-1-ium-4-yl]-2-methoxyphenyl]-2-methylpyridine?
The IUPAC name of 4-[4-[1-[(4-tert-butylphenyl)methyl]-1-methyltriazol-1-ium-4-yl]-2-methoxyphenyl]-2-methylpyridine (CID 91062717) is 4-[4-[1-[(4-tert-butylphenyl)methyl]-1-methyltriazol-1-ium-4-yl]-2-methoxyphenyl]-2-methylpyridine.
What is the SMILES notation for 4-[4-[1-[(4-tert-butylphenyl)methyl]-1-methyltriazol-1-ium-4-yl]-2-methoxyphenyl]-2-methylpyridine?
The canonical SMILES for 4-[4-[1-[(4-tert-butylphenyl)methyl]-1-methyltriazol-1-ium-4-yl]-2-methoxyphenyl]-2-methylpyridine is COc1cc(C2=C[N+](C)(Cc3ccc(C(C)(C)C)cc3)N=N2)ccc1-c1ccnc(C)c1.
What is the InChIKey of 4-[4-[1-[(4-tert-butylphenyl)methyl]-1-methyltriazol-1-ium-4-yl]-2-methoxyphenyl]-2-methylpyridine?
The InChIKey is ABHVOVCBAYSAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N4O/c1-19-15-21(13-14-28-19)24-12-9-22(16-26(24)32-6)25-18-31(5,30-29-25)17-20-7-10-23(11-8-20)27(2,3)4/h7-16,18H,17H2,1-6H3/q+1.
What are the key properties of 4-[4-[1-[(4-tert-butylphenyl)methyl]-1-methyltriazol-1-ium-4-yl]-2-methoxyphenyl]-2-methylpyridine?
4-[4-[1-[(4-tert-butylphenyl)methyl]-1-methyltriazol-1-ium-4-yl]-2-methoxyphenyl]-2-methylpyridine has a molecular weight of 427.57 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[(4-tert-butylphenyl)methyl]-1-methyltriazol-1-ium-4-yl]-2-methoxyphenyl]-2-methylpyridine is sourced from PubChem (CID 91062717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).