1-methyl-9-(2-methylphenyl)pyrido[2,3-b]azepin-1-ium

C17H17N2+ — CID 171436488

IUPAC1-methyl-9-(2-methylphenyl)pyrido[2,3-b]azepin-1-ium
SMILESCc1ccccc1N1C=CC=Cc2ccc[n+](C)c21
InChIInChI=1S/C17H17N2/c1-14-8-3-4-11-16(14)19-13-6-5-9-15-10-7-12-18(2)17(15)19/h3-13H,1-2H3/q+1
InChIKeySRIRWZRSQYVJSO-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.50
Rot. Bonds1

About 1-methyl-9-(2-methylphenyl)pyrido[2,3-b]azepin-1-ium

1-methyl-9-(2-methylphenyl)pyrido[2,3-b]azepin-1-ium (PubChem CID 171436488) has the molecular formula C17H17N2+ and a molecular weight of 249.34 g/mol. Its IUPAC name is 1-methyl-9-(2-methylphenyl)pyrido[2,3-b]azepin-1-ium.

Molecular Properties

Compound Name1-methyl-9-(2-methylphenyl)pyrido[2,3-b]azepin-1-ium
PubChem CID171436488
Molecular FormulaC17H17N2+
Molecular Weight249.34 g/mol
Exact Mass249.14
IUPAC Name1-methyl-9-(2-methylphenyl)pyrido[2,3-b]azepin-1-ium
SMILESCc1ccccc1N1C=CC=Cc2ccc[n+](C)c21
InChIInChI=1S/C17H17N2/c1-14-8-3-4-11-16(14)19-13-6-5-9-15-10-7-12-18(2)17(15)19/h3-13H,1-2H3/q+1
InChIKeySRIRWZRSQYVJSO-UHFFFAOYSA-N
XLogP3.50
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9-methyl-1-(2-methylphenyl)-2,3-dihydropyrido[2,3-d][1,3]diazepin-9-ium
CID 171436430
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
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
ethane;1-(2-methylphenyl)pyrrole-2,5-dione
CID 67631676
1-methyl-8-(2-methylphenyl)quinolin-1-ium
CID 176621990
CID 135029699
CID 135029699
ethane;21-(3-methoxy-2-methylphenyl)-19-methyl-14,21-diaza-19-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene
CID 158880218
2-(1-benzazepin-1-yl)acetonitrile
CID 154445633

Frequently Asked Questions

What is the IUPAC name of 1-methyl-9-(2-methylphenyl)pyrido[2,3-b]azepin-1-ium?
The IUPAC name of 1-methyl-9-(2-methylphenyl)pyrido[2,3-b]azepin-1-ium (CID 171436488) is 1-methyl-9-(2-methylphenyl)pyrido[2,3-b]azepin-1-ium.
What is the SMILES notation for 1-methyl-9-(2-methylphenyl)pyrido[2,3-b]azepin-1-ium?
The canonical SMILES for 1-methyl-9-(2-methylphenyl)pyrido[2,3-b]azepin-1-ium is Cc1ccccc1N1C=CC=Cc2ccc[n+](C)c21.
What is the InChIKey of 1-methyl-9-(2-methylphenyl)pyrido[2,3-b]azepin-1-ium?
The InChIKey is SRIRWZRSQYVJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N2/c1-14-8-3-4-11-16(14)19-13-6-5-9-15-10-7-12-18(2)17(15)19/h3-13H,1-2H3/q+1.
What are the key properties of 1-methyl-9-(2-methylphenyl)pyrido[2,3-b]azepin-1-ium?
1-methyl-9-(2-methylphenyl)pyrido[2,3-b]azepin-1-ium has a molecular weight of 249.34 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-9-(2-methylphenyl)pyrido[2,3-b]azepin-1-ium is sourced from PubChem (CID 171436488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).