2-benzyl-3-methoxypyridine;2-benzylpyridin-3-ol;pyridin-1-ium;chloride

C30H30ClN3O2 — CID 158918479

IUPAC2-benzyl-3-methoxypyridine;2-benzylpyridin-3-ol;pyridin-1-ium;chloride
SMILESCOc1cccnc1Cc1ccccc1.Oc1cccnc1Cc1ccccc1.[Cl-].c1cc[nH+]cc1
InChIInChI=1S/C13H13NO.C12H11NO.C5H5N.ClH/c1-15-13-8-5-9-14-12(13)10-11-6-3-2-4-7-11;14-12-7-4-8-13-11(12)9-10-5-2-1-3-6-10;1-2-4-6-5-3-1;/h2-9H,10H2,1H3;1-8,14H,9H2;1-5H;1H
InChIKeyAJGAXBHGFNDBGJ-UHFFFAOYSA-N
MW500.04 g/mol
LogP2.56
Rot. Bonds5

About 2-benzyl-3-methoxypyridine;2-benzylpyridin-3-ol;pyridin-1-ium;chloride

2-benzyl-3-methoxypyridine;2-benzylpyridin-3-ol;pyridin-1-ium;chloride (PubChem CID 158918479) has the molecular formula C30H30ClN3O2 and a molecular weight of 500.04 g/mol. Its IUPAC name is 2-benzyl-3-methoxypyridine;2-benzylpyridin-3-ol;pyridin-1-ium;chloride.

Molecular Properties

Compound Name2-benzyl-3-methoxypyridine;2-benzylpyridin-3-ol;pyridin-1-ium;chloride
PubChem CID158918479
Molecular FormulaC30H30ClN3O2
Molecular Weight500.04 g/mol
Exact Mass499.20
IUPAC Name2-benzyl-3-methoxypyridine;2-benzylpyridin-3-ol;pyridin-1-ium;chloride
SMILESCOc1cccnc1Cc1ccccc1.Oc1cccnc1Cc1ccccc1.[Cl-].c1cc[nH+]cc1
InChIInChI=1S/C13H13NO.C12H11NO.C5H5N.ClH/c1-15-13-8-5-9-14-12(13)10-11-6-3-2-4-7-11;14-12-7-4-8-13-11(12)9-10-5-2-1-3-6-10;1-2-4-6-5-3-1;/h2-9H,10H2,1H3;1-8,14H,9H2;1-5H;1H
InChIKeyAJGAXBHGFNDBGJ-UHFFFAOYSA-N
XLogP2.56
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.04
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-benzyl-3-methoxypyridine;2-benzylpyridin-3-ol;pyridin-1-ium;chloride 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-benzyl-3-methoxypyridine;2-benzylpyridin-3-ol;pyridin-1-ium;chloride?
The IUPAC name of 2-benzyl-3-methoxypyridine;2-benzylpyridin-3-ol;pyridin-1-ium;chloride (CID 158918479) is 2-benzyl-3-methoxypyridine;2-benzylpyridin-3-ol;pyridin-1-ium;chloride.
What is the SMILES notation for 2-benzyl-3-methoxypyridine;2-benzylpyridin-3-ol;pyridin-1-ium;chloride?
The canonical SMILES for 2-benzyl-3-methoxypyridine;2-benzylpyridin-3-ol;pyridin-1-ium;chloride is COc1cccnc1Cc1ccccc1.Oc1cccnc1Cc1ccccc1.[Cl-].c1cc[nH+]cc1.
What is the InChIKey of 2-benzyl-3-methoxypyridine;2-benzylpyridin-3-ol;pyridin-1-ium;chloride?
The InChIKey is AJGAXBHGFNDBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO.C12H11NO.C5H5N.ClH/c1-15-13-8-5-9-14-12(13)10-11-6-3-2-4-7-11;14-12-7-4-8-13-11(12)9-10-5-2-1-3-6-10;1-2-4-6-5-3-1;/h2-9H,10H2,1H3;1-8,14H,9H2;1-5H;1H.
What are the key properties of 2-benzyl-3-methoxypyridine;2-benzylpyridin-3-ol;pyridin-1-ium;chloride?
2-benzyl-3-methoxypyridine;2-benzylpyridin-3-ol;pyridin-1-ium;chloride has a molecular weight of 500.04 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-methoxypyridine;2-benzylpyridin-3-ol;pyridin-1-ium;chloride is sourced from PubChem (CID 158918479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).