(5R)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

C15H23N4O3+ — CID 6995333

IUPAC(5R)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)[C@@H](/C=N/CC[NH+]2CCCCC2)C1=O
InChIInChI=1S/C15H22N4O3/c1-2-7-19-14(21)12(13(20)17-15(19)22)11-16-6-10-18-8-4-3-5-9-18/h2,11-12H,1,3-10H2,(H,17,20,22)/p+1/b16-11+/t12-/m1/s1
InChIKeyTWQQHHAPPNLCCI-PILJQMSFSA-O
MW307.37 g/mol
LogP-0.99
Rot. Bonds6

About (5R)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

(5R)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 6995333) has the molecular formula C15H23N4O3+ and a molecular weight of 307.37 g/mol. Its IUPAC name is (5R)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5R)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID6995333
Molecular FormulaC15H23N4O3+
Molecular Weight307.37 g/mol
Exact Mass307.18
IUPAC Name(5R)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)[C@@H](/C=N/CC[NH+]2CCCCC2)C1=O
InChIInChI=1S/C15H22N4O3/c1-2-7-19-14(21)12(13(20)17-15(19)22)11-16-6-10-18-8-4-3-5-9-18/h2,11-12H,1,3-10H2,(H,17,20,22)/p+1/b16-11+/t12-/m1/s1
InChIKeyTWQQHHAPPNLCCI-PILJQMSFSA-O
XLogP-0.99
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
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 (5R)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5R)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 6995333) is (5R)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5R)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5R)-5-(2-piperidin-1-ium-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+]2CCCCC2)C1=O.
What is the InChIKey of (5R)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is TWQQHHAPPNLCCI-PILJQMSFSA-O. The full InChI is InChI=1S/C15H22N4O3/c1-2-7-19-14(21)12(13(20)17-15(19)22)11-16-6-10-18-8-4-3-5-9-18/h2,11-12H,1,3-10H2,(H,17,20,22)/p+1/b16-11+/t12-/m1/s1.
What are the key properties of (5R)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
(5R)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 307.37 g/mol, XLogP of -0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6995333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).