3,6,8,9-tetramethyl-2-(2-methylphenyl)benzo[h]quinazolin-3-ium

C23H23N2+ — CID 158471309

IUPAC3,6,8,9-tetramethyl-2-(2-methylphenyl)benzo[h]quinazolin-3-ium
SMILESCc1cc2c(C)cc3c[n+](C)c(-c4ccccc4C)nc3c2cc1C
InChIInChI=1S/C23H23N2/c1-14-8-6-7-9-19(14)23-24-22-18(13-25(23)5)10-17(4)20-11-15(2)16(3)12-21(20)22/h6-13H,1-5H3/q+1
InChIKeyQWXKGMVPAIUKHM-UHFFFAOYSA-N
MW327.45 g/mol
LogP5.11
Rot. Bonds1

About 3,6,8,9-tetramethyl-2-(2-methylphenyl)benzo[h]quinazolin-3-ium

3,6,8,9-tetramethyl-2-(2-methylphenyl)benzo[h]quinazolin-3-ium (PubChem CID 158471309) has the molecular formula C23H23N2+ and a molecular weight of 327.45 g/mol. Its IUPAC name is 3,6,8,9-tetramethyl-2-(2-methylphenyl)benzo[h]quinazolin-3-ium.

Molecular Properties

Compound Name3,6,8,9-tetramethyl-2-(2-methylphenyl)benzo[h]quinazolin-3-ium
PubChem CID158471309
Molecular FormulaC23H23N2+
Molecular Weight327.45 g/mol
Exact Mass327.19
IUPAC Name3,6,8,9-tetramethyl-2-(2-methylphenyl)benzo[h]quinazolin-3-ium
SMILESCc1cc2c(C)cc3c[n+](C)c(-c4ccccc4C)nc3c2cc1C
InChIInChI=1S/C23H23N2/c1-14-8-6-7-9-19(14)23-24-22-18(13-25(23)5)10-17(4)20-11-15(2)16(3)12-21(20)22/h6-13H,1-5H3/q+1
InChIKeyQWXKGMVPAIUKHM-UHFFFAOYSA-N
XLogP5.11
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.45
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-(2-methylphenyl)quinazolin-3-ium
CID 123266247
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
5-tert-butyl-1-methyl-2-(2-methylphenyl)pyrimidin-1-ium
CID 172534817
3-methyl-4-(2-methylphenyl)benzo[g]quinazolin-3-ium
CID 154594823
4-methoxy-3-methyl-2-(2-methylphenyl)benzo[g]quinazolin-3-ium
CID 159859700
6-ethyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-ium
CID 170527695
3,6-bis(2-methylphenyl)-1,2,4,5-tetrazine;ethane
CID 145320903
1-methyl-2-(2-methylphenyl)-5-phenyl-3-(4-phenylphenyl)pyrazin-1-ium
CID 58991462
5-(3,5-difluorophenyl)-1-methyl-2-(2-methylphenyl)-3-phenylpyrazin-1-ium
CID 58991387
1,3,5-trimethyl-2-(2-methylphenyl)-6-(1,4,5-trimethylpyridin-1-ium-2-yl)pyridin-1-ium
CID 140944348
2,9-bis(2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 11375703
2-methyl-1-(2-methylphenyl)-4-phenylisoquinolin-2-ium
CID 153369780

Frequently Asked Questions

What is the IUPAC name of 3,6,8,9-tetramethyl-2-(2-methylphenyl)benzo[h]quinazolin-3-ium?
The IUPAC name of 3,6,8,9-tetramethyl-2-(2-methylphenyl)benzo[h]quinazolin-3-ium (CID 158471309) is 3,6,8,9-tetramethyl-2-(2-methylphenyl)benzo[h]quinazolin-3-ium.
What is the SMILES notation for 3,6,8,9-tetramethyl-2-(2-methylphenyl)benzo[h]quinazolin-3-ium?
The canonical SMILES for 3,6,8,9-tetramethyl-2-(2-methylphenyl)benzo[h]quinazolin-3-ium is Cc1cc2c(C)cc3c[n+](C)c(-c4ccccc4C)nc3c2cc1C.
What is the InChIKey of 3,6,8,9-tetramethyl-2-(2-methylphenyl)benzo[h]quinazolin-3-ium?
The InChIKey is QWXKGMVPAIUKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N2/c1-14-8-6-7-9-19(14)23-24-22-18(13-25(23)5)10-17(4)20-11-15(2)16(3)12-21(20)22/h6-13H,1-5H3/q+1.
What are the key properties of 3,6,8,9-tetramethyl-2-(2-methylphenyl)benzo[h]quinazolin-3-ium?
3,6,8,9-tetramethyl-2-(2-methylphenyl)benzo[h]quinazolin-3-ium has a molecular weight of 327.45 g/mol, XLogP of 5.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,8,9-tetramethyl-2-(2-methylphenyl)benzo[h]quinazolin-3-ium is sourced from PubChem (CID 158471309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).