diethyl-[(4R)-4-[[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-yl]methylideneamino]pentyl]azanium

C23H35N4O3+ — CID 7048890

IUPACdiethyl-[(4R)-4-[[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-yl]methylideneamino]pentyl]azanium
SMILESCC[NH+](CC)CCC[C@@H](C)/N=C/C1C(=O)NC(=O)N(c2c(C)cc(C)cc2C)C1=O
InChIInChI=1S/C23H34N4O3/c1-7-26(8-2)11-9-10-18(6)24-14-19-21(28)25-23(30)27(22(19)29)20-16(4)12-15(3)13-17(20)5/h12-14,18-19H,7-11H2,1-6H3,(H,25,28,30)/p+1/b24-14+/t18-,19?/m1/s1
InChIKeyUYXSHCCCQHNXLM-RFIANBOBSA-O
MW415.56 g/mol
LogP1.98
Rot. Bonds9

About diethyl-[(4R)-4-[[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-yl]methylideneamino]pentyl]azanium

diethyl-[(4R)-4-[[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-yl]methylideneamino]pentyl]azanium (PubChem CID 7048890) has the molecular formula C23H35N4O3+ and a molecular weight of 415.56 g/mol. Its IUPAC name is diethyl-[(4R)-4-[[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-yl]methylideneamino]pentyl]azanium.

Molecular Properties

Compound Namediethyl-[(4R)-4-[[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-yl]methylideneamino]pentyl]azanium
PubChem CID7048890
Molecular FormulaC23H35N4O3+
Molecular Weight415.56 g/mol
Exact Mass415.27
IUPAC Namediethyl-[(4R)-4-[[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-yl]methylideneamino]pentyl]azanium
SMILESCC[NH+](CC)CCC[C@@H](C)/N=C/C1C(=O)NC(=O)N(c2c(C)cc(C)cc2C)C1=O
InChIInChI=1S/C23H34N4O3/c1-7-26(8-2)11-9-10-18(6)24-14-19-21(28)25-23(30)27(22(19)29)20-16(4)12-15(3)13-17(20)5/h12-14,18-19H,7-11H2,1-6H3,(H,25,28,30)/p+1/b24-14+/t18-,19?/m1/s1
InChIKeyUYXSHCCCQHNXLM-RFIANBOBSA-O
XLogP1.98
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(butylamino)methylene]-1-mesityl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2840327
N-(2,6-dimethylphenyl)-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide
CID 71840427
N-(2,4-Dimethylphenyl)-3-[(2-methylpropanamido)methyl]piperidine-1-carboxamide
CID 71840440
N-(2,6-Dimethylphenyl)-3-(propanamidomethyl)piperidine-1-carboxamide
CID 71840467
N-(2,4-Dimethylphenyl)-3-(propanamidomethyl)piperidine-1-carboxamide
CID 71840485
1-(2,4-Dimethylphenyl)dihydropyrimidine-2,4(1h,3h)-dione
CID 14529778
1-(2,4,6-Trimethylphenyl)dihydro-2,4(1h,3h)-pyrimidinedione
CID 15462407
5,5-Dimethyl-1,1-bis(2,4,6-trimethylphenyl)-1,3-diazinan-1-ium-4,6-dione
CID 91368246
(5R)-5-[(2-fluorophenyl)methyliminomethyl]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6983420
Dimethyl-[3-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]propyl]azanium
CID 6996718
5-[3-(Dimethylamino)propyliminomethyl]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
CID 6996719
Diethyl-[2-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
CID 7048902

Frequently Asked Questions

What is the IUPAC name of diethyl-[(4R)-4-[[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-yl]methylideneamino]pentyl]azanium?
The IUPAC name of diethyl-[(4R)-4-[[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-yl]methylideneamino]pentyl]azanium (CID 7048890) is diethyl-[(4R)-4-[[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-yl]methylideneamino]pentyl]azanium.
What is the SMILES notation for diethyl-[(4R)-4-[[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-yl]methylideneamino]pentyl]azanium?
The canonical SMILES for diethyl-[(4R)-4-[[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-yl]methylideneamino]pentyl]azanium is CC[NH+](CC)CCC[C@@H](C)/N=C/C1C(=O)NC(=O)N(c2c(C)cc(C)cc2C)C1=O.
What is the InChIKey of diethyl-[(4R)-4-[[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-yl]methylideneamino]pentyl]azanium?
The InChIKey is UYXSHCCCQHNXLM-RFIANBOBSA-O. The full InChI is InChI=1S/C23H34N4O3/c1-7-26(8-2)11-9-10-18(6)24-14-19-21(28)25-23(30)27(22(19)29)20-16(4)12-15(3)13-17(20)5/h12-14,18-19H,7-11H2,1-6H3,(H,25,28,30)/p+1/b24-14+/t18-,19?/m1/s1.
What are the key properties of diethyl-[(4R)-4-[[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-yl]methylideneamino]pentyl]azanium?
diethyl-[(4R)-4-[[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-yl]methylideneamino]pentyl]azanium has a molecular weight of 415.56 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[(4R)-4-[[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-yl]methylideneamino]pentyl]azanium is sourced from PubChem (CID 7048890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).