(5S)-1-hexyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione

C17H31N5O3+2 — CID 7367327

IUPAC(5S)-1-hexyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCCCCCCN1C(=O)NC(=O)[C@H](/C=N/CC[NH+]2CC[NH2+]CC2)C1=O
InChIInChI=1S/C17H29N5O3/c1-2-3-4-5-9-22-16(24)14(15(23)20-17(22)25)13-19-8-12-21-10-6-18-7-11-21/h13-14,18H,2-12H2,1H3,(H,20,23,25)/p+2/b19-13+/t14-/m0/s1
InChIKeyOOZPDLNDAVANQP-ITRAFESCSA-P
MW353.47 g/mol
LogP-2.21
Rot. Bonds9

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

(5S)-1-hexyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7367327) has the molecular formula C17H31N5O3+2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (5S)-1-hexyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5S)-1-hexyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID7367327
Molecular FormulaC17H31N5O3+2
Molecular Weight353.47 g/mol
Exact Mass353.24
IUPAC Name(5S)-1-hexyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCCCCCCN1C(=O)NC(=O)[C@H](/C=N/CC[NH+]2CC[NH2+]CC2)C1=O
InChIInChI=1S/C17H29N5O3/c1-2-3-4-5-9-22-16(24)14(15(23)20-17(22)25)13-19-8-12-21-10-6-18-7-11-21/h13-14,18H,2-12H2,1H3,(H,20,23,25)/p+2/b19-13+/t14-/m0/s1
InChIKeyOOZPDLNDAVANQP-ITRAFESCSA-P
XLogP-2.21
TPSA99.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 5-2.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5S)-1-hexyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 7367327) is (5S)-1-hexyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5S)-1-hexyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5S)-1-hexyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is CCCCCCN1C(=O)NC(=O)[C@H](/C=N/CC[NH+]2CC[NH2+]CC2)C1=O.
What is the InChIKey of (5S)-1-hexyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is OOZPDLNDAVANQP-ITRAFESCSA-P. The full InChI is InChI=1S/C17H29N5O3/c1-2-3-4-5-9-22-16(24)14(15(23)20-17(22)25)13-19-8-12-21-10-6-18-7-11-21/h13-14,18H,2-12H2,1H3,(H,20,23,25)/p+2/b19-13+/t14-/m0/s1.
What are the key properties of (5S)-1-hexyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
(5S)-1-hexyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 353.47 g/mol, XLogP of -2.21, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-hexyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7367327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).