tris[(2-hydroxy-3-methylphenyl)methyl]-methylazanium

C25H30NO3+ — CID 140618052

IUPACtris[(2-hydroxy-3-methylphenyl)methyl]-methylazanium
SMILESCc1cccc(C[N+](C)(Cc2cccc(C)c2O)Cc2cccc(C)c2O)c1O
InChIInChI=1S/C25H29NO3/c1-17-8-5-11-20(23(17)27)14-26(4,15-21-12-6-9-18(2)24(21)28)16-22-13-7-10-19(3)25(22)29/h5-13H,14-16H2,1-4H3,(H2-,27,28,29)/p+1
InChIKeyYBLHKZXNNTVVFW-UHFFFAOYSA-O
MW392.52 g/mol
LogP5.08
Rot. Bonds6

About tris[(2-hydroxy-3-methylphenyl)methyl]-methylazanium

tris[(2-hydroxy-3-methylphenyl)methyl]-methylazanium (PubChem CID 140618052) has the molecular formula C25H30NO3+ and a molecular weight of 392.52 g/mol. Its IUPAC name is tris[(2-hydroxy-3-methylphenyl)methyl]-methylazanium.

Molecular Properties

Compound Nametris[(2-hydroxy-3-methylphenyl)methyl]-methylazanium
PubChem CID140618052
Molecular FormulaC25H30NO3+
Molecular Weight392.52 g/mol
Exact Mass392.22
IUPAC Nametris[(2-hydroxy-3-methylphenyl)methyl]-methylazanium
SMILESCc1cccc(C[N+](C)(Cc2cccc(C)c2O)Cc2cccc(C)c2O)c1O
InChIInChI=1S/C25H29NO3/c1-17-8-5-11-20(23(17)27)14-26(4,15-21-12-6-9-18(2)24(21)28)16-22-13-7-10-19(3)25(22)29/h5-13H,14-16H2,1-4H3,(H2-,27,28,29)/p+1
InChIKeyYBLHKZXNNTVVFW-UHFFFAOYSA-O
XLogP5.08
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze tris[(2-hydroxy-3-methylphenyl)methyl]-methylazanium 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 tris[(2-hydroxy-3-methylphenyl)methyl]-methylazanium?
The IUPAC name of tris[(2-hydroxy-3-methylphenyl)methyl]-methylazanium (CID 140618052) is tris[(2-hydroxy-3-methylphenyl)methyl]-methylazanium.
What is the SMILES notation for tris[(2-hydroxy-3-methylphenyl)methyl]-methylazanium?
The canonical SMILES for tris[(2-hydroxy-3-methylphenyl)methyl]-methylazanium is Cc1cccc(C[N+](C)(Cc2cccc(C)c2O)Cc2cccc(C)c2O)c1O.
What is the InChIKey of tris[(2-hydroxy-3-methylphenyl)methyl]-methylazanium?
The InChIKey is YBLHKZXNNTVVFW-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H29NO3/c1-17-8-5-11-20(23(17)27)14-26(4,15-21-12-6-9-18(2)24(21)28)16-22-13-7-10-19(3)25(22)29/h5-13H,14-16H2,1-4H3,(H2-,27,28,29)/p+1.
What are the key properties of tris[(2-hydroxy-3-methylphenyl)methyl]-methylazanium?
tris[(2-hydroxy-3-methylphenyl)methyl]-methylazanium has a molecular weight of 392.52 g/mol, XLogP of 5.08, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(2-hydroxy-3-methylphenyl)methyl]-methylazanium is sourced from PubChem (CID 140618052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).