5-methyl-6-(2,3,5-trimethylphenyl)-1,8-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene

C20H20N3+ — CID 140889657

IUPAC5-methyl-6-(2,3,5-trimethylphenyl)-1,8-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene
SMILESCc1cc(C)c(C)c(-c2c3nc4ccccn4c3cc[n+]2C)c1
InChIInChI=1S/C20H20N3/c1-13-11-14(2)15(3)16(12-13)20-19-17(8-10-22(20)4)23-9-6-5-7-18(23)21-19/h5-12H,1-4H3/q+1
InChIKeyXYYOGEWUGGHJFI-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.90
Rot. Bonds1

About 5-methyl-6-(2,3,5-trimethylphenyl)-1,8-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene

5-methyl-6-(2,3,5-trimethylphenyl)-1,8-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene (PubChem CID 140889657) 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)-1,8-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene.

Molecular Properties

Compound Name5-methyl-6-(2,3,5-trimethylphenyl)-1,8-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene
PubChem CID140889657
Molecular FormulaC20H20N3+
Molecular Weight302.40 g/mol
Exact Mass302.17
IUPAC Name5-methyl-6-(2,3,5-trimethylphenyl)-1,8-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene
SMILESCc1cc(C)c(C)c(-c2c3nc4ccccn4c3cc[n+]2C)c1
InChIInChI=1S/C20H20N3/c1-13-11-14(2)15(3)16(12-13)20-19-17(8-10-22(20)4)23-9-6-5-7-18(23)21-19/h5-12H,1-4H3/q+1
InChIKeyXYYOGEWUGGHJFI-UHFFFAOYSA-N
XLogP3.90
TPSA21.18 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 ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-6-methylpyrido[1,2-a]benzimidazole
CID 140889661
4-methyl-3-(2-methylphenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene
CID 140889698
9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-5-yl]carbazole
CID 171459011
5-(2,4-dimethylphenyl)-4-methyl-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene
CID 140889709
7-methyl-8-(1-methylpyridin-1-ium-2-yl)pyrido[1,2-a]benzimidazole
CID 140889717
8-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459330
6-methyl-7-(2,3,5-trimethylphenyl)furo[2,3-c]pyridin-6-ium
CID 166501216
2-methyl-6,7-di(propan-2-yl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 123915658
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
triethyl-[3-methyl-4-(2,3,5-trimethylphenyl)benzo[f]isoquinolin-3-ium-8-yl]silane
CID 166015601
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
cyclopropyl-dimethyl-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]silane
CID 155637695

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(2,3,5-trimethylphenyl)-1,8-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene?
The IUPAC name of 5-methyl-6-(2,3,5-trimethylphenyl)-1,8-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene (CID 140889657) is 5-methyl-6-(2,3,5-trimethylphenyl)-1,8-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene.
What is the SMILES notation for 5-methyl-6-(2,3,5-trimethylphenyl)-1,8-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene?
The canonical SMILES for 5-methyl-6-(2,3,5-trimethylphenyl)-1,8-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene is Cc1cc(C)c(C)c(-c2c3nc4ccccn4c3cc[n+]2C)c1.
What is the InChIKey of 5-methyl-6-(2,3,5-trimethylphenyl)-1,8-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene?
The InChIKey is XYYOGEWUGGHJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N3/c1-13-11-14(2)15(3)16(12-13)20-19-17(8-10-22(20)4)23-9-6-5-7-18(23)21-19/h5-12H,1-4H3/q+1.
What are the key properties of 5-methyl-6-(2,3,5-trimethylphenyl)-1,8-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene?
5-methyl-6-(2,3,5-trimethylphenyl)-1,8-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene has a molecular weight of 302.40 g/mol, XLogP of 3.90, 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)-1,8-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene is sourced from PubChem (CID 140889657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).