9-methyl-1-(2-methylphenyl)-2,3-dihydropyrido[2,3-d][1,3]diazepin-9-ium

C16H18N3+ — CID 171436430

IUPAC9-methyl-1-(2-methylphenyl)-2,3-dihydropyrido[2,3-d][1,3]diazepin-9-ium
SMILESCc1ccccc1N1CNC=Cc2ccc[n+](C)c21
InChIInChI=1S/C16H18N3/c1-13-6-3-4-8-15(13)19-12-17-10-9-14-7-5-11-18(2)16(14)19/h3-11,17H,12H2,1-2H3/q+1
InChIKeyCMKFPUMXRIMNAF-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.49
Rot. Bonds1

About 9-methyl-1-(2-methylphenyl)-2,3-dihydropyrido[2,3-d][1,3]diazepin-9-ium

9-methyl-1-(2-methylphenyl)-2,3-dihydropyrido[2,3-d][1,3]diazepin-9-ium (PubChem CID 171436430) has the molecular formula C16H18N3+ and a molecular weight of 252.34 g/mol. Its IUPAC name is 9-methyl-1-(2-methylphenyl)-2,3-dihydropyrido[2,3-d][1,3]diazepin-9-ium.

Molecular Properties

Compound Name9-methyl-1-(2-methylphenyl)-2,3-dihydropyrido[2,3-d][1,3]diazepin-9-ium
PubChem CID171436430
Molecular FormulaC16H18N3+
Molecular Weight252.34 g/mol
Exact Mass252.15
IUPAC Name9-methyl-1-(2-methylphenyl)-2,3-dihydropyrido[2,3-d][1,3]diazepin-9-ium
SMILESCc1ccccc1N1CNC=Cc2ccc[n+](C)c21
InChIInChI=1S/C16H18N3/c1-13-6-3-4-8-15(13)19-12-17-10-9-14-7-5-11-18(2)16(14)19/h3-11,17H,12H2,1-2H3/q+1
InChIKeyCMKFPUMXRIMNAF-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-9-(2-methylphenyl)pyrido[2,3-b]azepin-1-ium
CID 171436488
2-iodo-1,4-dimethyl-3-(2-methylphenyl)-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium
CID 174066846
1-methyl-9-(2-methylphenyl)pyrido[2,3-b]indol-1-ium
CID 123854128
2-methyl-1-(2-methylphenyl)-4,5-dihydroimidazole
CID 67968169
7-methyl-1-(2-methylphenyl)-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-ium
CID 166010787
1,2,3-trimethylpyridin-1-ium;hydrobromide
CID 18985420
4-methyl-3-(2-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-thione
CID 177128965
2-methyl-1-(2-methylphenyl)pyrazol-2-ium
CID 59016991
2-(2,6-dimethylphenyl)-1,3-dimethylpyridin-1-ium
CID 123291859
3-(2-methylphenyl)-3,6-diazabicyclo[3.1.1]heptan-2-one
CID 84776854
ethane;1-(2-methylphenyl)pyrrole-2,5-dione
CID 67631676
4-(2-methylphenyl)-1,4-diazepan-5-one
CID 45096923

Frequently Asked Questions

What is the IUPAC name of 9-methyl-1-(2-methylphenyl)-2,3-dihydropyrido[2,3-d][1,3]diazepin-9-ium?
The IUPAC name of 9-methyl-1-(2-methylphenyl)-2,3-dihydropyrido[2,3-d][1,3]diazepin-9-ium (CID 171436430) is 9-methyl-1-(2-methylphenyl)-2,3-dihydropyrido[2,3-d][1,3]diazepin-9-ium.
What is the SMILES notation for 9-methyl-1-(2-methylphenyl)-2,3-dihydropyrido[2,3-d][1,3]diazepin-9-ium?
The canonical SMILES for 9-methyl-1-(2-methylphenyl)-2,3-dihydropyrido[2,3-d][1,3]diazepin-9-ium is Cc1ccccc1N1CNC=Cc2ccc[n+](C)c21.
What is the InChIKey of 9-methyl-1-(2-methylphenyl)-2,3-dihydropyrido[2,3-d][1,3]diazepin-9-ium?
The InChIKey is CMKFPUMXRIMNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N3/c1-13-6-3-4-8-15(13)19-12-17-10-9-14-7-5-11-18(2)16(14)19/h3-11,17H,12H2,1-2H3/q+1.
What are the key properties of 9-methyl-1-(2-methylphenyl)-2,3-dihydropyrido[2,3-d][1,3]diazepin-9-ium?
9-methyl-1-(2-methylphenyl)-2,3-dihydropyrido[2,3-d][1,3]diazepin-9-ium has a molecular weight of 252.34 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-1-(2-methylphenyl)-2,3-dihydropyrido[2,3-d][1,3]diazepin-9-ium is sourced from PubChem (CID 171436430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).