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

C17H31N4O3+ — CID 7048853

IUPAC[(4S)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]pentyl]-diethylazanium
SMILESCC[NH+](CC)CCC[C@H](C)/N=C(\C)C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C17H30N4O3/c1-7-21(8-2)11-9-10-12(3)18-13(4)14-15(22)19(5)17(24)20(6)16(14)23/h12,14H,7-11H2,1-6H3/p+1/b18-13+/t12-/m0/s1
InChIKeyMJJWZZLDSZPOCV-DHPZXVACSA-O
MW339.46 g/mol
LogP0.21
Rot. Bonds8

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

[(4S)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]pentyl]-diethylazanium (PubChem CID 7048853) has the molecular formula C17H31N4O3+ and a molecular weight of 339.46 g/mol. Its IUPAC name is [(4S)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]pentyl]-diethylazanium.

Molecular Properties

Compound Name[(4S)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]pentyl]-diethylazanium
PubChem CID7048853
Molecular FormulaC17H31N4O3+
Molecular Weight339.46 g/mol
Exact Mass339.24
IUPAC Name[(4S)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]pentyl]-diethylazanium
SMILESCC[NH+](CC)CCC[C@H](C)/N=C(\C)C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C17H30N4O3/c1-7-21(8-2)11-9-10-12(3)18-13(4)14-15(22)19(5)17(24)20(6)16(14)23/h12,14H,7-11H2,1-6H3/p+1/b18-13+/t12-/m0/s1
InChIKeyMJJWZZLDSZPOCV-DHPZXVACSA-O
XLogP0.21
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 50.21
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

5-Ethyl-1-pentan-2-yl-1,3-diazinane-2,4,6-trione
CID 22763202
[(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
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 [(4S)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]pentyl]-diethylazanium?
The IUPAC name of [(4S)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]pentyl]-diethylazanium (CID 7048853) is [(4S)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]pentyl]-diethylazanium.
What is the SMILES notation for [(4S)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]pentyl]-diethylazanium?
The canonical SMILES for [(4S)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]pentyl]-diethylazanium is CC[NH+](CC)CCC[C@H](C)/N=C(\C)C1C(=O)N(C)C(=O)N(C)C1=O.
What is the InChIKey of [(4S)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]pentyl]-diethylazanium?
The InChIKey is MJJWZZLDSZPOCV-DHPZXVACSA-O. The full InChI is InChI=1S/C17H30N4O3/c1-7-21(8-2)11-9-10-12(3)18-13(4)14-15(22)19(5)17(24)20(6)16(14)23/h12,14H,7-11H2,1-6H3/p+1/b18-13+/t12-/m0/s1.
What are the key properties of [(4S)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]pentyl]-diethylazanium?
[(4S)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]pentyl]-diethylazanium has a molecular weight of 339.46 g/mol, XLogP of 0.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]pentyl]-diethylazanium is sourced from PubChem (CID 7048853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).