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

C16H29N4O3+ — CID 7367050

IUPAC3-[[(5R)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
SMILESCCCCCCN1C(=O)NC(=O)[C@@H](/C=N/CCC[NH+](C)C)C1=O
InChIInChI=1S/C16H28N4O3/c1-4-5-6-7-11-20-15(22)13(14(21)18-16(20)23)12-17-9-8-10-19(2)3/h12-13H,4-11H2,1-3H3,(H,18,21,23)/p+1/b17-12+/t13-/m1/s1
InChIKeyVYMBVCQHRYUPTF-LVLBFHFTSA-O
MW325.43 g/mol
LogP-0.13
Rot. Bonds10

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

3-[[(5R)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium (PubChem CID 7367050) has the molecular formula C16H29N4O3+ and a molecular weight of 325.43 g/mol. Its IUPAC name is 3-[[(5R)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[(5R)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
PubChem CID7367050
Molecular FormulaC16H29N4O3+
Molecular Weight325.43 g/mol
Exact Mass325.22
IUPAC Name3-[[(5R)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
SMILESCCCCCCN1C(=O)NC(=O)[C@@H](/C=N/CCC[NH+](C)C)C1=O
InChIInChI=1S/C16H28N4O3/c1-4-5-6-7-11-20-15(22)13(14(21)18-16(20)23)12-17-9-8-10-19(2)3/h12-13H,4-11H2,1-3H3,(H,18,21,23)/p+1/b17-12+/t13-/m1/s1
InChIKeyVYMBVCQHRYUPTF-LVLBFHFTSA-O
XLogP-0.13
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 5-0.13
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-hexyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

(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
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-(Hexyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7029530
Diethyl-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium
CID 7029606
5-[2-(Diethylamino)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7029607
5-(Hexyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7029622
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

Frequently Asked Questions

What is the IUPAC name of 3-[[(5R)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium?
The IUPAC name of 3-[[(5R)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium (CID 7367050) is 3-[[(5R)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[(5R)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium?
The canonical SMILES for 3-[[(5R)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium is CCCCCCN1C(=O)NC(=O)[C@@H](/C=N/CCC[NH+](C)C)C1=O.
What is the InChIKey of 3-[[(5R)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium?
The InChIKey is VYMBVCQHRYUPTF-LVLBFHFTSA-O. The full InChI is InChI=1S/C16H28N4O3/c1-4-5-6-7-11-20-15(22)13(14(21)18-16(20)23)12-17-9-8-10-19(2)3/h12-13H,4-11H2,1-3H3,(H,18,21,23)/p+1/b17-12+/t13-/m1/s1.
What are the key properties of 3-[[(5R)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium?
3-[[(5R)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium has a molecular weight of 325.43 g/mol, XLogP of -0.13, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5R)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium is sourced from PubChem (CID 7367050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).