5,13-dimethyl-4-(2-methylphenyl)-4,12-diaza-5-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,5,7,11(16),12,14-heptaene

C22H20N3+ — CID 158512896

IUPAC5,13-dimethyl-4-(2-methylphenyl)-4,12-diaza-5-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,5,7,11(16),12,14-heptaene
SMILESCc1ccc2c(n1)Cc1ccc3c(cn(-c4ccccc4C)[n+]3C)c1-2
InChIInChI=1S/C22H20N3/c1-14-6-4-5-7-20(14)25-13-18-21(24(25)3)11-9-16-12-19-17(22(16)18)10-8-15(2)23-19/h4-11,13H,12H2,1-3H3/q+1
InChIKeyOJPXXLLOVVNINT-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.04
Rot. Bonds1

About 5,13-dimethyl-4-(2-methylphenyl)-4,12-diaza-5-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,5,7,11(16),12,14-heptaene

5,13-dimethyl-4-(2-methylphenyl)-4,12-diaza-5-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,5,7,11(16),12,14-heptaene (PubChem CID 158512896) has the molecular formula C22H20N3+ and a molecular weight of 326.42 g/mol. Its IUPAC name is 5,13-dimethyl-4-(2-methylphenyl)-4,12-diaza-5-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,5,7,11(16),12,14-heptaene.

Molecular Properties

Compound Name5,13-dimethyl-4-(2-methylphenyl)-4,12-diaza-5-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,5,7,11(16),12,14-heptaene
PubChem CID158512896
Molecular FormulaC22H20N3+
Molecular Weight326.42 g/mol
Exact Mass326.17
IUPAC Name5,13-dimethyl-4-(2-methylphenyl)-4,12-diaza-5-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,5,7,11(16),12,14-heptaene
SMILESCc1ccc2c(n1)Cc1ccc3c(cn(-c4ccccc4C)[n+]3C)c1-2
InChIInChI=1S/C22H20N3/c1-14-6-4-5-7-20(14)25-13-18-21(24(25)3)11-9-16-12-19-17(22(16)18)10-8-15(2)23-19/h4-11,13H,12H2,1-3H3/q+1
InChIKeyOJPXXLLOVVNINT-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 5,13-dimethyl-4-(2-methylphenyl)-4,12-diaza-5-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,5,7,11(16),12,14-heptaene with MolForge

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Related Compounds

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4,11-dimethyl-5-(2-methylphenyl)-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 159935272
3,4,11-trimethyl-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 160846194
12-[2,6-di(propan-2-yl)phenyl]-5,14-dimethyl-13-(2-methylphenyl)-6,12-diaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15),13-heptaene
CID 158505388
1,4-dimethyl-2-(2-methylphenyl)pyrazol-1-ium
CID 140705648
2-methyl-1-(2-methylphenyl)pyrazol-2-ium
CID 59016991
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CID 157469544
8,9-dimethyl-7H-benzo[c]fluorene
CID 159520619
2-methyl-1-(2-methylphenyl)-3-[3-methyl-5-(trideuteriomethyl)phenyl]-4-phenylpyrazol-2-ium
CID 158994181
1,5-dimethyl-3H-pyrrolo[3,2-b]pyridin-2-one
CID 58398941
13,15-dimethyl-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 4558435

Frequently Asked Questions

What is the IUPAC name of 5,13-dimethyl-4-(2-methylphenyl)-4,12-diaza-5-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,5,7,11(16),12,14-heptaene?
The IUPAC name of 5,13-dimethyl-4-(2-methylphenyl)-4,12-diaza-5-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,5,7,11(16),12,14-heptaene (CID 158512896) is 5,13-dimethyl-4-(2-methylphenyl)-4,12-diaza-5-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,5,7,11(16),12,14-heptaene.
What is the SMILES notation for 5,13-dimethyl-4-(2-methylphenyl)-4,12-diaza-5-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,5,7,11(16),12,14-heptaene?
The canonical SMILES for 5,13-dimethyl-4-(2-methylphenyl)-4,12-diaza-5-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,5,7,11(16),12,14-heptaene is Cc1ccc2c(n1)Cc1ccc3c(cn(-c4ccccc4C)[n+]3C)c1-2.
What is the InChIKey of 5,13-dimethyl-4-(2-methylphenyl)-4,12-diaza-5-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,5,7,11(16),12,14-heptaene?
The InChIKey is OJPXXLLOVVNINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N3/c1-14-6-4-5-7-20(14)25-13-18-21(24(25)3)11-9-16-12-19-17(22(16)18)10-8-15(2)23-19/h4-11,13H,12H2,1-3H3/q+1.
What are the key properties of 5,13-dimethyl-4-(2-methylphenyl)-4,12-diaza-5-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,5,7,11(16),12,14-heptaene?
5,13-dimethyl-4-(2-methylphenyl)-4,12-diaza-5-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,5,7,11(16),12,14-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 5,13-dimethyl-4-(2-methylphenyl)-4,12-diaza-5-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,5,7,11(16),12,14-heptaene is sourced from PubChem (CID 158512896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).