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

C20H20N3+ — CID 157214923

IUPAC5-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
SMILESCc1cc(C)c(C)c(-c2c3c(nc[n+]2C)-c2ccncc2C3)c1
InChIInChI=1S/C20H20N3/c1-12-7-13(2)14(3)17(8-12)20-18-9-15-10-21-6-5-16(15)19(18)22-11-23(20)4/h5-8,10-11H,9H2,1-4H3/q+1
InChIKeyZZSTZJZDALUGCV-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.46
Rot. Bonds1

About 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

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 (PubChem CID 157214923) has the molecular formula C20H20N3+ and a molecular weight of 302.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID157214923
Molecular FormulaC20H20N3+
Molecular Weight302.40 g/mol
Exact Mass302.17
IUPAC Name5-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
SMILESCc1cc(C)c(C)c(-c2c3c(nc[n+]2C)-c2ccncc2C3)c1
InChIInChI=1S/C20H20N3/c1-12-7-13(2)14(3)17(8-12)20-18-9-15-10-21-6-5-16(15)19(18)22-11-23(20)4/h5-8,10-11H,9H2,1-4H3/q+1
InChIKeyZZSTZJZDALUGCV-UHFFFAOYSA-N
XLogP3.46
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 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-(2,5-dimethylphenyl)-5-methyl-3,11-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 159715529
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-methyl-7-(1,3,5-triazin-2-yl)-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium
CID 161128615
6-cyclopentyl-4-(2,5-dimethylphenyl)-3-methyl-5H-indeno[1,2-d]pyrimidin-3-ium;6-(2,5-dimethylphenyl)-5,11-dimethyl-10-aza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;6-(2,5-dimethylphenyl)-5-methyl-10-aza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;6-(2,5-dimethylphenyl)-5-methyl-11-aza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;10-(2,5-dimethylphenyl)-11-methyl-3-aza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;10-(2,5-dimethylphenyl)-11-methyl-4-aza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-methyl-4-(2,3,5-trimethylphenyl)-5H-indeno[1,2-d]pyrimidin-3-ium
CID 157463699
7-[5-(2,2-dimethylpropyl)pyrazin-2-yl]-3-methyl-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium
CID 158606850
3-methyl-6-[5-(2-methylpropyl)pyrazin-2-yl]-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium
CID 158549485
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
7,15-dimethyl-8-(2,3,5-trimethylphenyl)-2-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 159085700
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
6,8,15-trimethyl-5-(2,3,5-trimethylphenyl)-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene
CID 160811505
3,4,8-trimethyl-5H-indeno[1,2-b]pyridine
CID 157341186
1,6-dimethyl-2-(2,3,5-trimethylphenyl)-9H-indeno[2,1-d]pyrimidin-1-ium
CID 159022015

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c(C)c(-c2c3c(nc[n+]2C)-c2ccncc2C3)c1.
What is the InChIKey of 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?
The InChIKey is ZZSTZJZDALUGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N3/c1-12-7-13(2)14(3)17(8-12)20-18-9-15-10-21-6-5-16(15)19(18)22-11-23(20)4/h5-8,10-11H,9H2,1-4H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 302.40 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157214923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).