6-(2,4-dimethylphenyl)-5-methyl-1,10-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene

C22H20N3+ — CID 159188717

IUPAC6-(2,4-dimethylphenyl)-5-methyl-1,10-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene
SMILESCc1ccc(-c2c3c(cc[n+]2C)-n2c(nc4ccccc42)C3)c(C)c1
InChIInChI=1S/C22H20N3/c1-14-8-9-16(15(2)12-14)22-17-13-21-23-18-6-4-5-7-20(18)25(21)19(17)10-11-24(22)3/h4-12H,13H2,1-3H3/q+1
InChIKeyLMUQUTVFQWKZGV-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.04
Rot. Bonds1

About 6-(2,4-dimethylphenyl)-5-methyl-1,10-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene

6-(2,4-dimethylphenyl)-5-methyl-1,10-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene (PubChem CID 159188717) has the molecular formula C22H20N3+ and a molecular weight of 326.42 g/mol. Its IUPAC name is 6-(2,4-dimethylphenyl)-5-methyl-1,10-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene.

Molecular Properties

Compound Name6-(2,4-dimethylphenyl)-5-methyl-1,10-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene
PubChem CID159188717
Molecular FormulaC22H20N3+
Molecular Weight326.42 g/mol
Exact Mass326.17
IUPAC Name6-(2,4-dimethylphenyl)-5-methyl-1,10-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene
SMILESCc1ccc(-c2c3c(cc[n+]2C)-n2c(nc4ccccc42)C3)c(C)c1
InChIInChI=1S/C22H20N3/c1-14-8-9-16(15(2)12-14)22-17-13-21-23-18-6-4-5-7-20(18)25(21)19(17)10-11-24(22)3/h4-12H,13H2,1-3H3/q+1
InChIKeyLMUQUTVFQWKZGV-UHFFFAOYSA-N
XLogP4.04
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(2,4-dimethylphenyl)-5-methyl-1,10-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene with MolForge

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Related Compounds

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1-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole
CID 160779027
1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole
CID 161473688
2-(3,6-dimethylpyrimidin-3-ium-4-yl)-3-methyl-11H-indolo[1,2-a]benzimidazole
CID 158354299
1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole
CID 158388340
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ethane;11H-indolo[1,2-a]benzimidazole
CID 160799829
3-(2,4-dimethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
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2-(2,4-dimethylphenyl)-1-propan-2-ylbenzimidazole
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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethylphenyl)-5-methyl-1,10-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene?
The IUPAC name of 6-(2,4-dimethylphenyl)-5-methyl-1,10-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene (CID 159188717) is 6-(2,4-dimethylphenyl)-5-methyl-1,10-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene.
What is the SMILES notation for 6-(2,4-dimethylphenyl)-5-methyl-1,10-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene?
The canonical SMILES for 6-(2,4-dimethylphenyl)-5-methyl-1,10-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene is Cc1ccc(-c2c3c(cc[n+]2C)-n2c(nc4ccccc42)C3)c(C)c1.
What is the InChIKey of 6-(2,4-dimethylphenyl)-5-methyl-1,10-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene?
The InChIKey is LMUQUTVFQWKZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N3/c1-14-8-9-16(15(2)12-14)22-17-13-21-23-18-6-4-5-7-20(18)25(21)19(17)10-11-24(22)3/h4-12H,13H2,1-3H3/q+1.
What are the key properties of 6-(2,4-dimethylphenyl)-5-methyl-1,10-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene?
6-(2,4-dimethylphenyl)-5-methyl-1,10-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene has a molecular weight of 326.42 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethylphenyl)-5-methyl-1,10-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene is sourced from PubChem (CID 159188717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).