2-(2-methylbutan-2-yliminomethyl)-4-[(3-methylimidazol-3-ium-1-yl)methyl]phenol

C17H24N3O+ — CID 149295672

IUPAC2-(2-methylbutan-2-yliminomethyl)-4-[(3-methylimidazol-3-ium-1-yl)methyl]phenol
SMILESCCC(C)(C)/N=C/c1cc(Cn2cc[n+](C)c2)ccc1O
InChIInChI=1S/C17H23N3O/c1-5-17(2,3)18-11-15-10-14(6-7-16(15)21)12-20-9-8-19(4)13-20/h6-11,13H,5,12H2,1-4H3/p+1
InChIKeyFJOUGJKYYGZYAK-UHFFFAOYSA-O
MW286.40 g/mol
LogP2.67
Rot. Bonds5

About 2-(2-methylbutan-2-yliminomethyl)-4-[(3-methylimidazol-3-ium-1-yl)methyl]phenol

2-(2-methylbutan-2-yliminomethyl)-4-[(3-methylimidazol-3-ium-1-yl)methyl]phenol (PubChem CID 149295672) has the molecular formula C17H24N3O+ and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-(2-methylbutan-2-yliminomethyl)-4-[(3-methylimidazol-3-ium-1-yl)methyl]phenol.

Molecular Properties

Compound Name2-(2-methylbutan-2-yliminomethyl)-4-[(3-methylimidazol-3-ium-1-yl)methyl]phenol
PubChem CID149295672
Molecular FormulaC17H24N3O+
Molecular Weight286.40 g/mol
Exact Mass286.19
IUPAC Name2-(2-methylbutan-2-yliminomethyl)-4-[(3-methylimidazol-3-ium-1-yl)methyl]phenol
SMILESCCC(C)(C)/N=C/c1cc(Cn2cc[n+](C)c2)ccc1O
InChIInChI=1S/C17H23N3O/c1-5-17(2,3)18-11-15-10-14(6-7-16(15)21)12-20-9-8-19(4)13-20/h6-11,13H,5,12H2,1-4H3/p+1
InChIKeyFJOUGJKYYGZYAK-UHFFFAOYSA-O
XLogP2.67
TPSA41.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(2-methylbutan-2-yliminomethyl)-4-[(3-methylimidazol-3-ium-1-yl)methyl]phenol 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 2-(2-methylbutan-2-yliminomethyl)-4-[(3-methylimidazol-3-ium-1-yl)methyl]phenol?
The IUPAC name of 2-(2-methylbutan-2-yliminomethyl)-4-[(3-methylimidazol-3-ium-1-yl)methyl]phenol (CID 149295672) is 2-(2-methylbutan-2-yliminomethyl)-4-[(3-methylimidazol-3-ium-1-yl)methyl]phenol.
What is the SMILES notation for 2-(2-methylbutan-2-yliminomethyl)-4-[(3-methylimidazol-3-ium-1-yl)methyl]phenol?
The canonical SMILES for 2-(2-methylbutan-2-yliminomethyl)-4-[(3-methylimidazol-3-ium-1-yl)methyl]phenol is CCC(C)(C)/N=C/c1cc(Cn2cc[n+](C)c2)ccc1O.
What is the InChIKey of 2-(2-methylbutan-2-yliminomethyl)-4-[(3-methylimidazol-3-ium-1-yl)methyl]phenol?
The InChIKey is FJOUGJKYYGZYAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23N3O/c1-5-17(2,3)18-11-15-10-14(6-7-16(15)21)12-20-9-8-19(4)13-20/h6-11,13H,5,12H2,1-4H3/p+1.
What are the key properties of 2-(2-methylbutan-2-yliminomethyl)-4-[(3-methylimidazol-3-ium-1-yl)methyl]phenol?
2-(2-methylbutan-2-yliminomethyl)-4-[(3-methylimidazol-3-ium-1-yl)methyl]phenol has a molecular weight of 286.40 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutan-2-yliminomethyl)-4-[(3-methylimidazol-3-ium-1-yl)methyl]phenol is sourced from PubChem (CID 149295672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).