(5S)-1-butyl-5-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione

C16H27N4O4+ — CID 7461622

IUPAC(5S)-1-butyl-5-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)[C@H](/C(C)=N/CC[NH+]2CCOCC2)C1=O
InChIInChI=1S/C16H26N4O4/c1-3-4-6-20-15(22)13(14(21)18-16(20)23)12(2)17-5-7-19-8-10-24-11-9-19/h13H,3-11H2,1-2H3,(H,18,21,23)/p+1/b17-12+/t13-/m0/s1
InChIKeyXRVSSEVKIYLRIN-VLURKWGBSA-O
MW339.42 g/mol
LogP-1.14
Rot. Bonds7

About (5S)-1-butyl-5-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione

(5S)-1-butyl-5-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7461622) has the molecular formula C16H27N4O4+ and a molecular weight of 339.42 g/mol. Its IUPAC name is (5S)-1-butyl-5-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5S)-1-butyl-5-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
PubChem CID7461622
Molecular FormulaC16H27N4O4+
Molecular Weight339.42 g/mol
Exact Mass339.20
IUPAC Name(5S)-1-butyl-5-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)[C@H](/C(C)=N/CC[NH+]2CCOCC2)C1=O
InChIInChI=1S/C16H26N4O4/c1-3-4-6-20-15(22)13(14(21)18-16(20)23)12(2)17-5-7-19-8-10-24-11-9-19/h13H,3-11H2,1-2H3,(H,18,21,23)/p+1/b17-12+/t13-/m0/s1
InChIKeyXRVSSEVKIYLRIN-VLURKWGBSA-O
XLogP-1.14
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (5S)-1-butyl-5-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5S)-1-butyl-5-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione (CID 7461622) is (5S)-1-butyl-5-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5S)-1-butyl-5-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5S)-1-butyl-5-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione is CCCCN1C(=O)NC(=O)[C@H](/C(C)=N/CC[NH+]2CCOCC2)C1=O.
What is the InChIKey of (5S)-1-butyl-5-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is XRVSSEVKIYLRIN-VLURKWGBSA-O. The full InChI is InChI=1S/C16H26N4O4/c1-3-4-6-20-15(22)13(14(21)18-16(20)23)12(2)17-5-7-19-8-10-24-11-9-19/h13H,3-11H2,1-2H3,(H,18,21,23)/p+1/b17-12+/t13-/m0/s1.
What are the key properties of (5S)-1-butyl-5-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
(5S)-1-butyl-5-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 339.42 g/mol, XLogP of -1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-butyl-5-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7461622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).