(5S)-1-hexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione

C17H29N4O4+ — CID 7367888

IUPAC(5S)-1-hexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCCCCCCN1C(=O)NC(=O)[C@H](/C=N/CC[NH+]2CCOCC2)C1=O
InChIInChI=1S/C17H28N4O4/c1-2-3-4-5-7-21-16(23)14(15(22)19-17(21)24)13-18-6-8-20-9-11-25-12-10-20/h13-14H,2-12H2,1H3,(H,19,22,24)/p+1/b18-13+/t14-/m0/s1
InChIKeyMSCZVMOOHDJOJF-RAOBZKRQSA-O
MW353.44 g/mol
LogP-0.75
Rot. Bonds9

About (5S)-1-hexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione

(5S)-1-hexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7367888) has the molecular formula C17H29N4O4+ and a molecular weight of 353.44 g/mol. Its IUPAC name is (5S)-1-hexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5S)-1-hexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID7367888
Molecular FormulaC17H29N4O4+
Molecular Weight353.44 g/mol
Exact Mass353.22
IUPAC Name(5S)-1-hexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCCCCCCN1C(=O)NC(=O)[C@H](/C=N/CC[NH+]2CCOCC2)C1=O
InChIInChI=1S/C17H28N4O4/c1-2-3-4-5-7-21-16(23)14(15(22)19-17(21)24)13-18-6-8-20-9-11-25-12-10-20/h13-14H,2-12H2,1H3,(H,19,22,24)/p+1/b18-13+/t14-/m0/s1
InChIKeyMSCZVMOOHDJOJF-RAOBZKRQSA-O
XLogP-0.75
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5S)-1-hexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 7367888) is (5S)-1-hexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5S)-1-hexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5S)-1-hexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is CCCCCCN1C(=O)NC(=O)[C@H](/C=N/CC[NH+]2CCOCC2)C1=O.
What is the InChIKey of (5S)-1-hexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is MSCZVMOOHDJOJF-RAOBZKRQSA-O. The full InChI is InChI=1S/C17H28N4O4/c1-2-3-4-5-7-21-16(23)14(15(22)19-17(21)24)13-18-6-8-20-9-11-25-12-10-20/h13-14H,2-12H2,1H3,(H,19,22,24)/p+1/b18-13+/t14-/m0/s1.
What are the key properties of (5S)-1-hexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
(5S)-1-hexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 353.44 g/mol, XLogP of -0.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-hexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7367888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).