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

C18H29N4O3+ — CID 7367293

IUPAC(5R)-1-cyclohexyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(C2CCCCC2)C(=O)[C@@H]1/C=N/CC[NH+]1CCCCC1
InChIInChI=1S/C18H28N4O3/c23-16-15(13-19-9-12-21-10-5-2-6-11-21)17(24)22(18(25)20-16)14-7-3-1-4-8-14/h13-15H,1-12H2,(H,20,23,25)/p+1/b19-13+/t15-/m1/s1
InChIKeyFTHQQAUDNDUVPE-DQPIFXJKSA-O
MW349.46 g/mol
LogP0.15
Rot. Bonds5

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

(5R)-1-cyclohexyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7367293) has the molecular formula C18H29N4O3+ and a molecular weight of 349.46 g/mol. Its IUPAC name is (5R)-1-cyclohexyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5R)-1-cyclohexyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID7367293
Molecular FormulaC18H29N4O3+
Molecular Weight349.46 g/mol
Exact Mass349.22
IUPAC Name(5R)-1-cyclohexyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(C2CCCCC2)C(=O)[C@@H]1/C=N/CC[NH+]1CCCCC1
InChIInChI=1S/C18H28N4O3/c23-16-15(13-19-9-12-21-10-5-2-6-11-21)17(24)22(18(25)20-16)14-7-3-1-4-8-14/h13-15H,1-12H2,(H,20,23,25)/p+1/b19-13+/t15-/m1/s1
InChIKeyFTHQQAUDNDUVPE-DQPIFXJKSA-O
XLogP0.15
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 50.15
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'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-1-cyclohexyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5R)-1-cyclohexyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 7367293) is (5R)-1-cyclohexyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5R)-1-cyclohexyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5R)-1-cyclohexyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(C2CCCCC2)C(=O)[C@@H]1/C=N/CC[NH+]1CCCCC1.
What is the InChIKey of (5R)-1-cyclohexyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is FTHQQAUDNDUVPE-DQPIFXJKSA-O. The full InChI is InChI=1S/C18H28N4O3/c23-16-15(13-19-9-12-21-10-5-2-6-11-21)17(24)22(18(25)20-16)14-7-3-1-4-8-14/h13-15H,1-12H2,(H,20,23,25)/p+1/b19-13+/t15-/m1/s1.
What are the key properties of (5R)-1-cyclohexyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
(5R)-1-cyclohexyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 349.46 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-cyclohexyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7367293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).