dimethyl-[3-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]propyl]azanium

C12H21N4O3+ — CID 7461898

IUPACdimethyl-[3-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]propyl]azanium
SMILESCC/C(=N\CCC[NH+](C)C)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H20N4O3/c1-4-8(13-6-5-7-16(2)3)9-10(17)14-12(19)15-11(9)18/h9H,4-7H2,1-3H3,(H2,14,15,17,18,19)/p+1/b13-8+
InChIKeyFEFHUBWWYUAKLF-MDWZMJQESA-O
MW269.32 g/mol
LogP-1.65
Rot. Bonds6

About dimethyl-[3-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]propyl]azanium

dimethyl-[3-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]propyl]azanium (PubChem CID 7461898) has the molecular formula C12H21N4O3+ and a molecular weight of 269.32 g/mol. Its IUPAC name is dimethyl-[3-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]propyl]azanium.

Molecular Properties

Compound Namedimethyl-[3-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]propyl]azanium
PubChem CID7461898
Molecular FormulaC12H21N4O3+
Molecular Weight269.32 g/mol
Exact Mass269.16
IUPAC Namedimethyl-[3-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]propyl]azanium
SMILESCC/C(=N\CCC[NH+](C)C)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H20N4O3/c1-4-8(13-6-5-7-16(2)3)9-10(17)14-12(19)15-11(9)18/h9H,4-7H2,1-3H3,(H2,14,15,17,18,19)/p+1/b13-8+
InChIKeyFEFHUBWWYUAKLF-MDWZMJQESA-O
XLogP-1.65
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 5-1.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-6-propan-2-yl-1,3-diazinane-2,4-dione;propane
CID 158596187
5-(4-Methylpentyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7029623
[(4R)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]pentyl]-diethylazanium
CID 7048851
[(4S)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]pentyl]-diethylazanium
CID 7048853
(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
5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7364534

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]propyl]azanium?
The IUPAC name of dimethyl-[3-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]propyl]azanium (CID 7461898) is dimethyl-[3-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]propyl]azanium.
What is the SMILES notation for dimethyl-[3-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]propyl]azanium?
The canonical SMILES for dimethyl-[3-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]propyl]azanium is CC/C(=N\CCC[NH+](C)C)C1C(=O)NC(=O)NC1=O.
What is the InChIKey of dimethyl-[3-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]propyl]azanium?
The InChIKey is FEFHUBWWYUAKLF-MDWZMJQESA-O. The full InChI is InChI=1S/C12H20N4O3/c1-4-8(13-6-5-7-16(2)3)9-10(17)14-12(19)15-11(9)18/h9H,4-7H2,1-3H3,(H2,14,15,17,18,19)/p+1/b13-8+.
What are the key properties of dimethyl-[3-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]propyl]azanium?
dimethyl-[3-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]propyl]azanium has a molecular weight of 269.32 g/mol, XLogP of -1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]propyl]azanium is sourced from PubChem (CID 7461898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).