[(4R)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]-diethylazanium

C18H33N4O3+ — CID 7365689

IUPAC[(4R)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]-diethylazanium
SMILESCC/C(=N\[C@H](C)CCC[NH+](CC)CC)C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C18H32N4O3/c1-7-14(19-13(4)11-10-12-22(8-2)9-3)15-16(23)20(5)18(25)21(6)17(15)24/h13,15H,7-12H2,1-6H3/p+1/b19-14+/t13-/m1/s1
InChIKeyPVDFXKSRWQXPFR-DVDIPCOMSA-O
MW353.49 g/mol
LogP0.60
Rot. Bonds9

About [(4R)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]-diethylazanium

[(4R)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]-diethylazanium (PubChem CID 7365689) has the molecular formula C18H33N4O3+ and a molecular weight of 353.49 g/mol. Its IUPAC name is [(4R)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]-diethylazanium.

Molecular Properties

Compound Name[(4R)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]-diethylazanium
PubChem CID7365689
Molecular FormulaC18H33N4O3+
Molecular Weight353.49 g/mol
Exact Mass353.25
IUPAC Name[(4R)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]-diethylazanium
SMILESCC/C(=N\[C@H](C)CCC[NH+](CC)CC)C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C18H32N4O3/c1-7-14(19-13(4)11-10-12-22(8-2)9-3)15-16(23)20(5)18(25)21(6)17(15)24/h13,15H,7-12H2,1-6H3/p+1/b19-14+/t13-/m1/s1
InChIKeyPVDFXKSRWQXPFR-DVDIPCOMSA-O
XLogP0.60
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 50.60
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'}

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Related Compounds

[(4R)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]pentyl]-diethylazanium
CID 7048851
5-[N-[(2R)-5-(diethylamino)pentan-2-yl]-C-methylcarbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7048852
[(4S)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]pentyl]-diethylazanium
CID 7048853
5-[N-[(2S)-5-(diethylamino)pentan-2-yl]-C-methylcarbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7048854
(5S)-5-(C,N-dimethylcarbonimidoyl)-1-hexyl-1,3-diazinane-2,4,6-trione
CID 7182793
Diethyl-[2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium
CID 7252758
5-[N-[2-(diethylamino)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7252759
diethyl-[(4S)-4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]azanium
CID 7282533
5-[N-[(2S)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7282534
diethyl-[(4R)-4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]azanium
CID 7282535
5-[N-[(2R)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7282536
Cyclohexyl-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium
CID 7285010

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]-diethylazanium?
The IUPAC name of [(4R)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]-diethylazanium (CID 7365689) is [(4R)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]-diethylazanium.
What is the SMILES notation for [(4R)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]-diethylazanium?
The canonical SMILES for [(4R)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]-diethylazanium is CC/C(=N\[C@H](C)CCC[NH+](CC)CC)C1C(=O)N(C)C(=O)N(C)C1=O.
What is the InChIKey of [(4R)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]-diethylazanium?
The InChIKey is PVDFXKSRWQXPFR-DVDIPCOMSA-O. The full InChI is InChI=1S/C18H32N4O3/c1-7-14(19-13(4)11-10-12-22(8-2)9-3)15-16(23)20(5)18(25)21(6)17(15)24/h13,15H,7-12H2,1-6H3/p+1/b19-14+/t13-/m1/s1.
What are the key properties of [(4R)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]-diethylazanium?
[(4R)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]-diethylazanium has a molecular weight of 353.49 g/mol, XLogP of 0.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]-diethylazanium is sourced from PubChem (CID 7365689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).