(5S)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

C14H23N5O3+2 — CID 7367647

IUPAC(5S)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)[C@H](/C=N/CC[NH+]2CC[NH2+]CC2)C1=O
InChIInChI=1S/C14H21N5O3/c1-2-6-19-13(21)11(12(20)17-14(19)22)10-16-5-9-18-7-3-15-4-8-18/h2,10-11,15H,1,3-9H2,(H,17,20,22)/p+2/b16-10+/t11-/m0/s1
InChIKeyIARKVHFXPGBKCR-YAFRSCOQSA-P
MW309.37 g/mol
LogP-3.60
Rot. Bonds6

About (5S)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

(5S)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 7367647) has the molecular formula C14H23N5O3+2 and a molecular weight of 309.37 g/mol. Its IUPAC name is (5S)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5S)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID7367647
Molecular FormulaC14H23N5O3+2
Molecular Weight309.37 g/mol
Exact Mass309.18
IUPAC Name(5S)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)[C@H](/C=N/CC[NH+]2CC[NH2+]CC2)C1=O
InChIInChI=1S/C14H21N5O3/c1-2-6-19-13(21)11(12(20)17-14(19)22)10-16-5-9-18-7-3-15-4-8-18/h2,10-11,15H,1,3-9H2,(H,17,20,22)/p+2/b16-10+/t11-/m0/s1
InChIKeyIARKVHFXPGBKCR-YAFRSCOQSA-P
XLogP-3.60
TPSA99.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 5-3.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5S)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 7367647) is (5S)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5S)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5S)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCN1C(=O)NC(=O)[C@H](/C=N/CC[NH+]2CC[NH2+]CC2)C1=O.
What is the InChIKey of (5S)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is IARKVHFXPGBKCR-YAFRSCOQSA-P. The full InChI is InChI=1S/C14H21N5O3/c1-2-6-19-13(21)11(12(20)17-14(19)22)10-16-5-9-18-7-3-15-4-8-18/h2,10-11,15H,1,3-9H2,(H,17,20,22)/p+2/b16-10+/t11-/m0/s1.
What are the key properties of (5S)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
(5S)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 309.37 g/mol, XLogP of -3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7367647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).