2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]ethyl-diethylazanium

C15H28N4O3+2 — CID 7023460

IUPAC2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]ethyl-diethylazanium
SMILESCCCCN1C(=O)NC(=O)[C@@H](/C=[NH+]/CC[NH+](CC)CC)C1=O
InChIInChI=1S/C15H26N4O3/c1-4-7-9-19-14(21)12(13(20)17-15(19)22)11-16-8-10-18(5-2)6-3/h11-12H,4-10H2,1-3H3,(H,17,20,22)/p+2/b16-11+/t12-/m1/s1
InChIKeyUWPVCISCLPMCHM-PILJQMSFSA-P
MW312.41 g/mol
LogP-2.44
Rot. Bonds9

About 2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]ethyl-diethylazanium

2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]ethyl-diethylazanium (PubChem CID 7023460) has the molecular formula C15H28N4O3+2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]ethyl-diethylazanium
PubChem CID7023460
Molecular FormulaC15H28N4O3+2
Molecular Weight312.41 g/mol
Exact Mass312.22
IUPAC Name2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]ethyl-diethylazanium
SMILESCCCCN1C(=O)NC(=O)[C@@H](/C=[NH+]/CC[NH+](CC)CC)C1=O
InChIInChI=1S/C15H26N4O3/c1-4-7-9-19-14(21)12(13(20)17-15(19)22)11-16-8-10-18(5-2)6-3/h11-12H,4-10H2,1-3H3,(H,17,20,22)/p+2/b16-11+/t12-/m1/s1
InChIKeyUWPVCISCLPMCHM-PILJQMSFSA-P
XLogP-2.44
TPSA84.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 5-2.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]ethyl-diethylazanium?
The IUPAC name of 2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]ethyl-diethylazanium (CID 7023460) is 2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]ethyl-diethylazanium.
What is the SMILES notation for 2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]ethyl-diethylazanium?
The canonical SMILES for 2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]ethyl-diethylazanium is CCCCN1C(=O)NC(=O)[C@@H](/C=[NH+]/CC[NH+](CC)CC)C1=O.
What is the InChIKey of 2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]ethyl-diethylazanium?
The InChIKey is UWPVCISCLPMCHM-PILJQMSFSA-P. The full InChI is InChI=1S/C15H26N4O3/c1-4-7-9-19-14(21)12(13(20)17-15(19)22)11-16-8-10-18(5-2)6-3/h11-12H,4-10H2,1-3H3,(H,17,20,22)/p+2/b16-11+/t12-/m1/s1.
What are the key properties of 2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]ethyl-diethylazanium?
2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]ethyl-diethylazanium has a molecular weight of 312.41 g/mol, XLogP of -2.44, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]ethyl-diethylazanium is sourced from PubChem (CID 7023460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).