2-piperazine-1,4-diium-1-ylethyl-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium

C11H20N5O3+3 — CID 7102657

IUPAC2-piperazine-1,4-diium-1-ylethyl-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium
SMILESO=C1NC(=O)C(/C=[NH+]/CC[NH+]2CC[NH2+]CC2)C(=O)N1
InChIInChI=1S/C11H17N5O3/c17-9-8(10(18)15-11(19)14-9)7-13-3-6-16-4-1-12-2-5-16/h7-8,12H,1-6H2,(H2,14,15,17,18,19)/p+3/b13-7+
InChIKeyCGFPNDRRVZIIEZ-NTUHNPAUSA-Q
MW270.31 g/mol
LogP-6.42
Rot. Bonds4

About 2-piperazine-1,4-diium-1-ylethyl-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium

2-piperazine-1,4-diium-1-ylethyl-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium (PubChem CID 7102657) has the molecular formula C11H20N5O3+3 and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-piperazine-1,4-diium-1-ylethyl-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium.

Molecular Properties

Compound Name2-piperazine-1,4-diium-1-ylethyl-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium
PubChem CID7102657
Molecular FormulaC11H20N5O3+3
Molecular Weight270.31 g/mol
Exact Mass270.15
IUPAC Name2-piperazine-1,4-diium-1-ylethyl-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium
SMILESO=C1NC(=O)C(/C=[NH+]/CC[NH+]2CC[NH2+]CC2)C(=O)N1
InChIInChI=1S/C11H17N5O3/c17-9-8(10(18)15-11(19)14-9)7-13-3-6-16-4-1-12-2-5-16/h7-8,12H,1-6H2,(H2,14,15,17,18,19)/p+3/b13-7+
InChIKeyCGFPNDRRVZIIEZ-NTUHNPAUSA-Q
XLogP-6.42
TPSA110.29 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 5-6.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-piperazine-1,4-diium-1-ylethyl-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium with MolForge

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Launch Full Analysis

Related Compounds

5-[(4-methylpiperazin-1-yl)methyl]pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1532173
1,3-Dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7001000
(5R)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 6995333
(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
(5R)-1-ethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6996933
(5R)-1-ethyl-5-(2-piperazin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6996934
1,3-Dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6997914
N-ethyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide
CID 6998197
N-ethyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazine-1-carbothioamide
CID 6998198
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

Frequently Asked Questions

What is the IUPAC name of 2-piperazine-1,4-diium-1-ylethyl-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium?
The IUPAC name of 2-piperazine-1,4-diium-1-ylethyl-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium (CID 7102657) is 2-piperazine-1,4-diium-1-ylethyl-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium.
What is the SMILES notation for 2-piperazine-1,4-diium-1-ylethyl-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium?
The canonical SMILES for 2-piperazine-1,4-diium-1-ylethyl-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium is O=C1NC(=O)C(/C=[NH+]/CC[NH+]2CC[NH2+]CC2)C(=O)N1.
What is the InChIKey of 2-piperazine-1,4-diium-1-ylethyl-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium?
The InChIKey is CGFPNDRRVZIIEZ-NTUHNPAUSA-Q. The full InChI is InChI=1S/C11H17N5O3/c17-9-8(10(18)15-11(19)14-9)7-13-3-6-16-4-1-12-2-5-16/h7-8,12H,1-6H2,(H2,14,15,17,18,19)/p+3/b13-7+.
What are the key properties of 2-piperazine-1,4-diium-1-ylethyl-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium?
2-piperazine-1,4-diium-1-ylethyl-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium has a molecular weight of 270.31 g/mol, XLogP of -6.42, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazine-1,4-diium-1-ylethyl-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium is sourced from PubChem (CID 7102657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).