5,5-dimethyl-1,1-bis(2,4,6-trimethylphenyl)-1,3-diazinan-1-ium-4,6-dione

C24H31N2O2+ — CID 91368246

IUPAC5,5-dimethyl-1,1-bis(2,4,6-trimethylphenyl)-1,3-diazinan-1-ium-4,6-dione
SMILESCc1cc(C)c([N+]2(c3c(C)cc(C)cc3C)CNC(=O)C(C)(C)C2=O)c(C)c1
InChIInChI=1S/C24H30N2O2/c1-14-9-16(3)20(17(4)10-14)26(13-25-22(27)24(7,8)23(26)28)21-18(5)11-15(2)12-19(21)6/h9-12H,13H2,1-8H3/p+1
InChIKeyVGUNKHVYSDOWGU-UHFFFAOYSA-O
MW379.52 g/mol
LogP4.82
Rot. Bonds2

About 5,5-dimethyl-1,1-bis(2,4,6-trimethylphenyl)-1,3-diazinan-1-ium-4,6-dione

5,5-dimethyl-1,1-bis(2,4,6-trimethylphenyl)-1,3-diazinan-1-ium-4,6-dione (PubChem CID 91368246) has the molecular formula C24H31N2O2+ and a molecular weight of 379.52 g/mol. Its IUPAC name is 5,5-dimethyl-1,1-bis(2,4,6-trimethylphenyl)-1,3-diazinan-1-ium-4,6-dione.

Molecular Properties

Compound Name5,5-dimethyl-1,1-bis(2,4,6-trimethylphenyl)-1,3-diazinan-1-ium-4,6-dione
PubChem CID91368246
Molecular FormulaC24H31N2O2+
Molecular Weight379.52 g/mol
Exact Mass379.24
IUPAC Name5,5-dimethyl-1,1-bis(2,4,6-trimethylphenyl)-1,3-diazinan-1-ium-4,6-dione
SMILESCc1cc(C)c([N+]2(c3c(C)cc(C)cc3C)CNC(=O)C(C)(C)C2=O)c(C)c1
InChIInChI=1S/C24H30N2O2/c1-14-9-16(3)20(17(4)10-14)26(13-25-22(27)24(7,8)23(26)28)21-18(5)11-15(2)12-19(21)6/h9-12H,13H2,1-8H3/p+1
InChIKeyVGUNKHVYSDOWGU-UHFFFAOYSA-O
XLogP4.82
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1,1-bis(2,4,6-trimethylphenyl)-1,3-diazinan-1-ium-4,6-dione?
The IUPAC name of 5,5-dimethyl-1,1-bis(2,4,6-trimethylphenyl)-1,3-diazinan-1-ium-4,6-dione (CID 91368246) is 5,5-dimethyl-1,1-bis(2,4,6-trimethylphenyl)-1,3-diazinan-1-ium-4,6-dione.
What is the SMILES notation for 5,5-dimethyl-1,1-bis(2,4,6-trimethylphenyl)-1,3-diazinan-1-ium-4,6-dione?
The canonical SMILES for 5,5-dimethyl-1,1-bis(2,4,6-trimethylphenyl)-1,3-diazinan-1-ium-4,6-dione is Cc1cc(C)c([N+]2(c3c(C)cc(C)cc3C)CNC(=O)C(C)(C)C2=O)c(C)c1.
What is the InChIKey of 5,5-dimethyl-1,1-bis(2,4,6-trimethylphenyl)-1,3-diazinan-1-ium-4,6-dione?
The InChIKey is VGUNKHVYSDOWGU-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H30N2O2/c1-14-9-16(3)20(17(4)10-14)26(13-25-22(27)24(7,8)23(26)28)21-18(5)11-15(2)12-19(21)6/h9-12H,13H2,1-8H3/p+1.
What are the key properties of 5,5-dimethyl-1,1-bis(2,4,6-trimethylphenyl)-1,3-diazinan-1-ium-4,6-dione?
5,5-dimethyl-1,1-bis(2,4,6-trimethylphenyl)-1,3-diazinan-1-ium-4,6-dione has a molecular weight of 379.52 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1,1-bis(2,4,6-trimethylphenyl)-1,3-diazinan-1-ium-4,6-dione is sourced from PubChem (CID 91368246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).