(5R)-1-cyclohexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione

C17H27N4O4+ — CID 7367302

IUPAC(5R)-1-cyclohexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(C2CCCCC2)C(=O)[C@@H]1/C=N/CC[NH+]1CCOCC1
InChIInChI=1S/C17H26N4O4/c22-15-14(12-18-6-7-20-8-10-25-11-9-20)16(23)21(17(24)19-15)13-4-2-1-3-5-13/h12-14H,1-11H2,(H,19,22,24)/p+1/b18-12+/t14-/m1/s1
InChIKeyZSGMFFCXEZRYLH-CRRKTRLDSA-O
MW351.43 g/mol
LogP-1.00
Rot. Bonds5

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

(5R)-1-cyclohexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7367302) has the molecular formula C17H27N4O4+ and a molecular weight of 351.43 g/mol. Its IUPAC name is (5R)-1-cyclohexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5R)-1-cyclohexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID7367302
Molecular FormulaC17H27N4O4+
Molecular Weight351.43 g/mol
Exact Mass351.20
IUPAC Name(5R)-1-cyclohexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(C2CCCCC2)C(=O)[C@@H]1/C=N/CC[NH+]1CCOCC1
InChIInChI=1S/C17H26N4O4/c22-15-14(12-18-6-7-20-8-10-25-11-9-20)16(23)21(17(24)19-15)13-4-2-1-3-5-13/h12-14H,1-11H2,(H,19,22,24)/p+1/b18-12+/t14-/m1/s1
InChIKeyZSGMFFCXEZRYLH-CRRKTRLDSA-O
XLogP-1.00
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 5-1.00
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 (5R)-1-cyclohexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5R)-1-cyclohexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 7367302) is (5R)-1-cyclohexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5R)-1-cyclohexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5R)-1-cyclohexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(C2CCCCC2)C(=O)[C@@H]1/C=N/CC[NH+]1CCOCC1.
What is the InChIKey of (5R)-1-cyclohexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is ZSGMFFCXEZRYLH-CRRKTRLDSA-O. The full InChI is InChI=1S/C17H26N4O4/c22-15-14(12-18-6-7-20-8-10-25-11-9-20)16(23)21(17(24)19-15)13-4-2-1-3-5-13/h12-14H,1-11H2,(H,19,22,24)/p+1/b18-12+/t14-/m1/s1.
What are the key properties of (5R)-1-cyclohexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
(5R)-1-cyclohexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 351.43 g/mol, XLogP of -1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-cyclohexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7367302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).