benzylidene-[(3,4-dimethoxyphenyl)methyl]-formylazanium

C17H18NO3+ — CID 102287398

IUPACbenzylidene-[(3,4-dimethoxyphenyl)methyl]-formylazanium
SMILESCOc1ccc(C/[N+](C=O)=C/c2ccccc2)cc1OC
InChIInChI=1S/C17H18NO3/c1-20-16-9-8-15(10-17(16)21-2)12-18(13-19)11-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3/q+1/b18-11-
InChIKeyVIWPUGFAQYBFTR-WQRHYEAKSA-N
MW284.34 g/mol
LogP2.49
Rot. Bonds6

About benzylidene-[(3,4-dimethoxyphenyl)methyl]-formylazanium

benzylidene-[(3,4-dimethoxyphenyl)methyl]-formylazanium (PubChem CID 102287398) has the molecular formula C17H18NO3+ and a molecular weight of 284.34 g/mol. Its IUPAC name is benzylidene-[(3,4-dimethoxyphenyl)methyl]-formylazanium.

Molecular Properties

Compound Namebenzylidene-[(3,4-dimethoxyphenyl)methyl]-formylazanium
PubChem CID102287398
Molecular FormulaC17H18NO3+
Molecular Weight284.34 g/mol
Exact Mass284.13
IUPAC Namebenzylidene-[(3,4-dimethoxyphenyl)methyl]-formylazanium
SMILESCOc1ccc(C/[N+](C=O)=C/c2ccccc2)cc1OC
InChIInChI=1S/C17H18NO3/c1-20-16-9-8-15(10-17(16)21-2)12-18(13-19)11-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3/q+1/b18-11-
InChIKeyVIWPUGFAQYBFTR-WQRHYEAKSA-N
XLogP2.49
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzylidene-[(3,4-dimethoxyphenyl)methyl]-formylazanium 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 benzylidene-[(3,4-dimethoxyphenyl)methyl]-formylazanium?
The IUPAC name of benzylidene-[(3,4-dimethoxyphenyl)methyl]-formylazanium (CID 102287398) is benzylidene-[(3,4-dimethoxyphenyl)methyl]-formylazanium.
What is the SMILES notation for benzylidene-[(3,4-dimethoxyphenyl)methyl]-formylazanium?
The canonical SMILES for benzylidene-[(3,4-dimethoxyphenyl)methyl]-formylazanium is COc1ccc(C/[N+](C=O)=C/c2ccccc2)cc1OC.
What is the InChIKey of benzylidene-[(3,4-dimethoxyphenyl)methyl]-formylazanium?
The InChIKey is VIWPUGFAQYBFTR-WQRHYEAKSA-N. The full InChI is InChI=1S/C17H18NO3/c1-20-16-9-8-15(10-17(16)21-2)12-18(13-19)11-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3/q+1/b18-11-.
What are the key properties of benzylidene-[(3,4-dimethoxyphenyl)methyl]-formylazanium?
benzylidene-[(3,4-dimethoxyphenyl)methyl]-formylazanium has a molecular weight of 284.34 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidene-[(3,4-dimethoxyphenyl)methyl]-formylazanium is sourced from PubChem (CID 102287398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).