3-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium

C14H25N4O3+ — CID 7368043

IUPAC3-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
SMILESCCCCN1C(=O)NC(=O)[C@@H](/C=N/CCC[NH+](C)C)C1=O
InChIInChI=1S/C14H24N4O3/c1-4-5-9-18-13(20)11(12(19)16-14(18)21)10-15-7-6-8-17(2)3/h10-11H,4-9H2,1-3H3,(H,16,19,21)/p+1/b15-10+/t11-/m1/s1
InChIKeyJPICMHQQWRPVBH-HGLKBHAMSA-O
MW297.38 g/mol
LogP-0.91
Rot. Bonds8

About 3-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium

3-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium (PubChem CID 7368043) has the molecular formula C14H25N4O3+ and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
PubChem CID7368043
Molecular FormulaC14H25N4O3+
Molecular Weight297.38 g/mol
Exact Mass297.19
IUPAC Name3-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
SMILESCCCCN1C(=O)NC(=O)[C@@H](/C=N/CCC[NH+](C)C)C1=O
InChIInChI=1S/C14H24N4O3/c1-4-5-9-18-13(20)11(12(19)16-14(18)21)10-15-7-6-8-17(2)3/h10-11H,4-9H2,1-3H3,(H,16,19,21)/p+1/b15-10+/t11-/m1/s1
InChIKeyJPICMHQQWRPVBH-HGLKBHAMSA-O
XLogP-0.91
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
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'}

Analyze 3-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium with MolForge

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Related Compounds

2-[(1,3-Dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium
CID 6995289
Diethyl-[2-[(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium
CID 6995372
Dimethyl-[3-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]propyl]azanium
CID 6995381
5-[3-(Dimethylamino)propyliminomethyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 6995382
(5R)-1-butyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6996805
(5R)-1-butyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6996806
2-[[2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]acetyl]amino]acetate
CID 6997454
1,3-Dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-ium-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7000999
2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]ethyl-diethylazanium
CID 7023460
(5R)-1-butyl-5-[2-(diethylamino)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7023461
(1,3-Dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene-[3-(2-oxopyrrolidin-1-yl)propyl]azanium
CID 7027114
5-(Butyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7029494

Frequently Asked Questions

What is the IUPAC name of 3-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium?
The IUPAC name of 3-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium (CID 7368043) is 3-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium?
The canonical SMILES for 3-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium is CCCCN1C(=O)NC(=O)[C@@H](/C=N/CCC[NH+](C)C)C1=O.
What is the InChIKey of 3-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium?
The InChIKey is JPICMHQQWRPVBH-HGLKBHAMSA-O. The full InChI is InChI=1S/C14H24N4O3/c1-4-5-9-18-13(20)11(12(19)16-14(18)21)10-15-7-6-8-17(2)3/h10-11H,4-9H2,1-3H3,(H,16,19,21)/p+1/b15-10+/t11-/m1/s1.
What are the key properties of 3-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium?
3-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium has a molecular weight of 297.38 g/mol, XLogP of -0.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium is sourced from PubChem (CID 7368043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).