6-methyl-5-(1-methylpyridin-1-ium-2-yl)-1,2-dihydro-1,5-benzodiazepine

C16H18N3+ — CID 171436334

IUPAC6-methyl-5-(1-methylpyridin-1-ium-2-yl)-1,2-dihydro-1,5-benzodiazepine
SMILESCc1cccc2c1N(c1cccc[n+]1C)C=CCN2
InChIInChI=1S/C16H18N3/c1-13-7-5-8-14-16(13)19(12-6-10-17-14)15-9-3-4-11-18(15)2/h3-9,11-12,17H,10H2,1-2H3/q+1
InChIKeyNBPQOXIPFPOCOA-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.90
Rot. Bonds1

About 6-methyl-5-(1-methylpyridin-1-ium-2-yl)-1,2-dihydro-1,5-benzodiazepine

6-methyl-5-(1-methylpyridin-1-ium-2-yl)-1,2-dihydro-1,5-benzodiazepine (PubChem CID 171436334) has the molecular formula C16H18N3+ and a molecular weight of 252.34 g/mol. Its IUPAC name is 6-methyl-5-(1-methylpyridin-1-ium-2-yl)-1,2-dihydro-1,5-benzodiazepine.

Molecular Properties

Compound Name6-methyl-5-(1-methylpyridin-1-ium-2-yl)-1,2-dihydro-1,5-benzodiazepine
PubChem CID171436334
Molecular FormulaC16H18N3+
Molecular Weight252.34 g/mol
Exact Mass252.15
IUPAC Name6-methyl-5-(1-methylpyridin-1-ium-2-yl)-1,2-dihydro-1,5-benzodiazepine
SMILESCc1cccc2c1N(c1cccc[n+]1C)C=CCN2
InChIInChI=1S/C16H18N3/c1-13-7-5-8-14-16(13)19(12-6-10-17-14)15-9-3-4-11-18(15)2/h3-9,11-12,17H,10H2,1-2H3/q+1
InChIKeyNBPQOXIPFPOCOA-UHFFFAOYSA-N
XLogP2.90
TPSA19.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-methyl-5-(1-methylpyridin-1-ium-2-yl)-1,2-dihydro-1,5-benzodiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2R)-3-(2,6-dimethylphenyl)-2-methyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium
CID 58240330
2-(2,6-dimethylphenyl)-4,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole
CID 167400618
9-methyl-1-(1-methylpyridin-1-ium-2-yl)-3,5-dihydro-2H-4,1-benzoxazepine
CID 171436244
18-methyl-16-(1-methylpyridin-1-ium-2-yl)-14-phenyl-1,14,16-triaza-15-borapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,17,19,21-nonaene
CID 166589311
2-(2,6-diphenylphenyl)-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole
CID 156667397
1-(5-chloro-2-methylphenyl)-4-(1-methylpyridin-1-ium-2-yl)piperazine iodide
CID 15945206
2-(2-fluoro-6-methylphenyl)-1-methylpyridin-1-ium
CID 140800379
7-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)benzimidazole
CID 176737875
4-(5-bromo-2-methylphenyl)sulfonyl-5-methyl-2,3-dihydro-1H-quinoxaline
CID 170980719
2-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium
CID 58240315
2-imidazol-1-yl-1-methylpyridin-1-ium
CID 19742632
5-methyl-4-propan-2-ylspiro[1,2-dihydroquinoxaline-3,1'-cyclohexane]
CID 115097965

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-(1-methylpyridin-1-ium-2-yl)-1,2-dihydro-1,5-benzodiazepine?
The IUPAC name of 6-methyl-5-(1-methylpyridin-1-ium-2-yl)-1,2-dihydro-1,5-benzodiazepine (CID 171436334) is 6-methyl-5-(1-methylpyridin-1-ium-2-yl)-1,2-dihydro-1,5-benzodiazepine.
What is the SMILES notation for 6-methyl-5-(1-methylpyridin-1-ium-2-yl)-1,2-dihydro-1,5-benzodiazepine?
The canonical SMILES for 6-methyl-5-(1-methylpyridin-1-ium-2-yl)-1,2-dihydro-1,5-benzodiazepine is Cc1cccc2c1N(c1cccc[n+]1C)C=CCN2.
What is the InChIKey of 6-methyl-5-(1-methylpyridin-1-ium-2-yl)-1,2-dihydro-1,5-benzodiazepine?
The InChIKey is NBPQOXIPFPOCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N3/c1-13-7-5-8-14-16(13)19(12-6-10-17-14)15-9-3-4-11-18(15)2/h3-9,11-12,17H,10H2,1-2H3/q+1.
What are the key properties of 6-methyl-5-(1-methylpyridin-1-ium-2-yl)-1,2-dihydro-1,5-benzodiazepine?
6-methyl-5-(1-methylpyridin-1-ium-2-yl)-1,2-dihydro-1,5-benzodiazepine has a molecular weight of 252.34 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(1-methylpyridin-1-ium-2-yl)-1,2-dihydro-1,5-benzodiazepine is sourced from PubChem (CID 171436334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).