diethyl-[(4S)-4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]azanium

C16H29N4O3+ — CID 7282533

IUPACdiethyl-[(4S)-4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]azanium
SMILESCC/C(=N\[C@@H](C)CCC[NH+](CC)CC)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C16H28N4O3/c1-5-12(13-14(21)18-16(23)19-15(13)22)17-11(4)9-8-10-20(6-2)7-3/h11,13H,5-10H2,1-4H3,(H2,18,19,21,22,23)/p+1/b17-12+/t11-/m0/s1
InChIKeyNXUOGEGNNYTPLI-GBTTUNCCSA-O
MW325.43 g/mol
LogP-0.09
Rot. Bonds9

About diethyl-[(4S)-4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]azanium

diethyl-[(4S)-4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]azanium (PubChem CID 7282533) has the molecular formula C16H29N4O3+ and a molecular weight of 325.43 g/mol. Its IUPAC name is diethyl-[(4S)-4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]azanium.

Molecular Properties

Compound Namediethyl-[(4S)-4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]azanium
PubChem CID7282533
Molecular FormulaC16H29N4O3+
Molecular Weight325.43 g/mol
Exact Mass325.22
IUPAC Namediethyl-[(4S)-4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]azanium
SMILESCC/C(=N\[C@@H](C)CCC[NH+](CC)CC)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C16H28N4O3/c1-5-12(13-14(21)18-16(23)19-15(13)22)17-11(4)9-8-10-20(6-2)7-3/h11,13H,5-10H2,1-4H3,(H2,18,19,21,22,23)/p+1/b17-12+/t11-/m0/s1
InChIKeyNXUOGEGNNYTPLI-GBTTUNCCSA-O
XLogP-0.09
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
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
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
5-[3-(Cyclohexylamino)propyliminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7285011

Frequently Asked Questions

What is the IUPAC name of diethyl-[(4S)-4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]azanium?
The IUPAC name of diethyl-[(4S)-4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]azanium (CID 7282533) is diethyl-[(4S)-4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]azanium.
What is the SMILES notation for diethyl-[(4S)-4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]azanium?
The canonical SMILES for diethyl-[(4S)-4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]azanium is CC/C(=N\[C@@H](C)CCC[NH+](CC)CC)C1C(=O)NC(=O)NC1=O.
What is the InChIKey of diethyl-[(4S)-4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]azanium?
The InChIKey is NXUOGEGNNYTPLI-GBTTUNCCSA-O. The full InChI is InChI=1S/C16H28N4O3/c1-5-12(13-14(21)18-16(23)19-15(13)22)17-11(4)9-8-10-20(6-2)7-3/h11,13H,5-10H2,1-4H3,(H2,18,19,21,22,23)/p+1/b17-12+/t11-/m0/s1.
What are the key properties of diethyl-[(4S)-4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]azanium?
diethyl-[(4S)-4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]azanium has a molecular weight of 325.43 g/mol, XLogP of -0.09, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[(4S)-4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]azanium is sourced from PubChem (CID 7282533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).