trimethyl-[2-[[2,4,6-trioxo-1-(2-phenylethyl)-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium

C18H25N4O3+ — CID 7696720

IUPACtrimethyl-[2-[[2,4,6-trioxo-1-(2-phenylethyl)-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
SMILESC[N+](C)(C)CC/N=C/C1C(=O)NC(=O)N(CCc2ccccc2)C1=O
InChIInChI=1S/C18H24N4O3/c1-22(2,3)12-10-19-13-15-16(23)20-18(25)21(17(15)24)11-9-14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3/p+1/b19-13+
InChIKeyICIGRMNGGRLFKJ-CPNJWEJPSA-O
MW345.42 g/mol
LogP0.70
Rot. Bonds7

About trimethyl-[2-[[2,4,6-trioxo-1-(2-phenylethyl)-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium

trimethyl-[2-[[2,4,6-trioxo-1-(2-phenylethyl)-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium (PubChem CID 7696720) has the molecular formula C18H25N4O3+ and a molecular weight of 345.42 g/mol. Its IUPAC name is trimethyl-[2-[[2,4,6-trioxo-1-(2-phenylethyl)-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[[2,4,6-trioxo-1-(2-phenylethyl)-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
PubChem CID7696720
Molecular FormulaC18H25N4O3+
Molecular Weight345.42 g/mol
Exact Mass345.19
IUPAC Nametrimethyl-[2-[[2,4,6-trioxo-1-(2-phenylethyl)-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
SMILESC[N+](C)(C)CC/N=C/C1C(=O)NC(=O)N(CCc2ccccc2)C1=O
InChIInChI=1S/C18H24N4O3/c1-22(2,3)12-10-19-13-15-16(23)20-18(25)21(17(15)24)11-9-14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3/p+1/b19-13+
InChIKeyICIGRMNGGRLFKJ-CPNJWEJPSA-O
XLogP0.70
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[[2,4,6-trioxo-1-(2-phenylethyl)-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium?
The IUPAC name of trimethyl-[2-[[2,4,6-trioxo-1-(2-phenylethyl)-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium (CID 7696720) is trimethyl-[2-[[2,4,6-trioxo-1-(2-phenylethyl)-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium.
What is the SMILES notation for trimethyl-[2-[[2,4,6-trioxo-1-(2-phenylethyl)-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium?
The canonical SMILES for trimethyl-[2-[[2,4,6-trioxo-1-(2-phenylethyl)-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium is C[N+](C)(C)CC/N=C/C1C(=O)NC(=O)N(CCc2ccccc2)C1=O.
What is the InChIKey of trimethyl-[2-[[2,4,6-trioxo-1-(2-phenylethyl)-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium?
The InChIKey is ICIGRMNGGRLFKJ-CPNJWEJPSA-O. The full InChI is InChI=1S/C18H24N4O3/c1-22(2,3)12-10-19-13-15-16(23)20-18(25)21(17(15)24)11-9-14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3/p+1/b19-13+.
What are the key properties of trimethyl-[2-[[2,4,6-trioxo-1-(2-phenylethyl)-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium?
trimethyl-[2-[[2,4,6-trioxo-1-(2-phenylethyl)-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium has a molecular weight of 345.42 g/mol, XLogP of 0.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[[2,4,6-trioxo-1-(2-phenylethyl)-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium is sourced from PubChem (CID 7696720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).