11-methyl-12-(2,3,5-trimethylphenyl)-3-aza-11-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

C21H21N2+ — CID 158489946

IUPAC11-methyl-12-(2,3,5-trimethylphenyl)-3-aza-11-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCc1cc(C)c(C)c(-c2cc3c(c[n+]2C)Cc2cccnc2-3)c1
InChIInChI=1S/C21H21N2/c1-13-8-14(2)15(3)18(9-13)20-11-19-17(12-23(20)4)10-16-6-5-7-22-21(16)19/h5-9,11-12H,10H2,1-4H3/q+1
InChIKeyYJORBUHMGSKTAI-UHFFFAOYSA-N
MW301.41 g/mol
LogP4.07
Rot. Bonds1

About 11-methyl-12-(2,3,5-trimethylphenyl)-3-aza-11-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

11-methyl-12-(2,3,5-trimethylphenyl)-3-aza-11-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 158489946) has the molecular formula C21H21N2+ and a molecular weight of 301.41 g/mol. Its IUPAC name is 11-methyl-12-(2,3,5-trimethylphenyl)-3-aza-11-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

Molecular Properties

Compound Name11-methyl-12-(2,3,5-trimethylphenyl)-3-aza-11-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
PubChem CID158489946
Molecular FormulaC21H21N2+
Molecular Weight301.41 g/mol
Exact Mass301.17
IUPAC Name11-methyl-12-(2,3,5-trimethylphenyl)-3-aza-11-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCc1cc(C)c(C)c(-c2cc3c(c[n+]2C)Cc2cccnc2-3)c1
InChIInChI=1S/C21H21N2/c1-13-8-14(2)15(3)18(9-13)20-11-19-17(12-23(20)4)10-16-6-5-7-22-21(16)19/h5-9,11-12H,10H2,1-4H3/q+1
InChIKeyYJORBUHMGSKTAI-UHFFFAOYSA-N
XLogP4.07
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 11-methyl-12-(2,3,5-trimethylphenyl)-3-aza-11-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene 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

6,11-dimethyl-5-(2-methylphenyl)-4,10-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4,11-dimethyl-5-(2,3,5-trimethylphenyl)-10-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;6-methyl-5-(2-methylphenyl)-4,10-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;6-methyl-5-(2-methylphenyl)-4,11-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;1-methyl-2-(2-methylphenyl)-9H-indeno[2,1-d]pyrimidin-1-ium;4-methyl-5-(2,3,5-trimethylphenyl)-10-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methyl-5-(2,3,5-trimethylphenyl)-11-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methyl-5-(2,3,5-trimethylphenyl)-12-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-methyl-11-(2,3,5-trimethylphenyl)-3-aza-12-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
CID 159604034
5-methyl-6-(2,3,5-trimethylphenyl)-3,11-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 157214923
3,5-dimethyl-2-(2,3,5-trimethylphenyl)-9H-indeno[2,1-d]pyrimidin-3-ium
CID 157469544
7,18-dimethyl-8-(2,3,5-trimethylphenyl)-5-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene
CID 159757647
3-[2,6-di(propan-2-yl)phenyl]-5-methyl-6-(2,3,5-trimethylphenyl)imidazo[4,5-c]pyridin-5-ium
CID 123802828
7,19-dimethyl-8-(2,3,5-trimethylphenyl)-2-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 158883269
5-methyl-2-propan-2-yl-6-(2,3,5-trimethylphenyl)-[1,3]thiazolo[5,4-c]pyridin-5-ium
CID 123988664
3-bromo-2-(2,4,6-trimethylphenyl)pyridine
CID 160653296
6-[(1-isocyanocyclopentyl)methyl]-2-methyl-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 166501206
4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium
CID 155642396
1,2,4-trimethyl-6-(2,3,5-trimethylphenyl)pyridin-1-ium
CID 164797263
5-(2,5-dimethylphenyl)-6-methyl-3,10-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 158322913

Frequently Asked Questions

What is the IUPAC name of 11-methyl-12-(2,3,5-trimethylphenyl)-3-aza-11-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The IUPAC name of 11-methyl-12-(2,3,5-trimethylphenyl)-3-aza-11-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 158489946) is 11-methyl-12-(2,3,5-trimethylphenyl)-3-aza-11-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.
What is the SMILES notation for 11-methyl-12-(2,3,5-trimethylphenyl)-3-aza-11-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The canonical SMILES for 11-methyl-12-(2,3,5-trimethylphenyl)-3-aza-11-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is Cc1cc(C)c(C)c(-c2cc3c(c[n+]2C)Cc2cccnc2-3)c1.
What is the InChIKey of 11-methyl-12-(2,3,5-trimethylphenyl)-3-aza-11-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The InChIKey is YJORBUHMGSKTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2/c1-13-8-14(2)15(3)18(9-13)20-11-19-17(12-23(20)4)10-16-6-5-7-22-21(16)19/h5-9,11-12H,10H2,1-4H3/q+1.
What are the key properties of 11-methyl-12-(2,3,5-trimethylphenyl)-3-aza-11-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
11-methyl-12-(2,3,5-trimethylphenyl)-3-aza-11-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene has a molecular weight of 301.41 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-12-(2,3,5-trimethylphenyl)-3-aza-11-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 158489946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).