bis(5-(1-methylpiperidin-1-ium-4-yl)-3-propyl-1,2,4-oxadiazole);oxalate

C24H40N6O6 — CID 23047521

IUPACbis(5-(1-methylpiperidin-1-ium-4-yl)-3-propyl-1,2,4-oxadiazole);oxalate
SMILESCCCc1noc(C2CC[NH+](C)CC2)n1.CCCc1noc(C2CC[NH+](C)CC2)n1.O=C([O-])C(=O)[O-]
InChIInChI=1S/2C11H19N3O.C2H2O4/c2*1-3-4-10-12-11(15-13-10)9-5-7-14(2)8-6-9;3-1(4)2(5)6/h2*9H,3-8H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyDXZMWCNNQYMBJL-UHFFFAOYSA-N
MW508.62 g/mol
LogP-2.69
Rot. Bonds6

About bis(5-(1-methylpiperidin-1-ium-4-yl)-3-propyl-1,2,4-oxadiazole);oxalate

bis(5-(1-methylpiperidin-1-ium-4-yl)-3-propyl-1,2,4-oxadiazole);oxalate (PubChem CID 23047521) has the molecular formula C24H40N6O6 and a molecular weight of 508.62 g/mol. Its IUPAC name is bis(5-(1-methylpiperidin-1-ium-4-yl)-3-propyl-1,2,4-oxadiazole);oxalate.

Molecular Properties

Compound Namebis(5-(1-methylpiperidin-1-ium-4-yl)-3-propyl-1,2,4-oxadiazole);oxalate
PubChem CID23047521
Molecular FormulaC24H40N6O6
Molecular Weight508.62 g/mol
Exact Mass508.30
IUPAC Namebis(5-(1-methylpiperidin-1-ium-4-yl)-3-propyl-1,2,4-oxadiazole);oxalate
SMILESCCCc1noc(C2CC[NH+](C)CC2)n1.CCCc1noc(C2CC[NH+](C)CC2)n1.O=C([O-])C(=O)[O-]
InChIInChI=1S/2C11H19N3O.C2H2O4/c2*1-3-4-10-12-11(15-13-10)9-5-7-14(2)8-6-9;3-1(4)2(5)6/h2*9H,3-8H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyDXZMWCNNQYMBJL-UHFFFAOYSA-N
XLogP-2.69
TPSA166.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 5-2.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

bis(3-cyclopropyl-5-(1-methylpiperidin-1-ium-4-yl)-1,2,4-oxadiazole);oxalate
CID 23047505
3-methoxy-1-[4-(3-propyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 51984688
3-propyl-5-(thiolan-3-yl)-1,2,4-oxadiazole
CID 130693534
(3-methyl-1,2-oxazol-5-yl)-[4-(3-propyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 51984864
(4-methylthiadiazol-5-yl)-[4-(3-propyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 51984862
2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]propanoic acid
CID 62638502
N-[(5-cyclohexyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 62342162
(2S)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methoxy]propanoic acid
CID 104876160
4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 106815656
2-(3-propyl-1,2,4-oxadiazol-5-yl)cyclopentan-1-one
CID 63344281
1-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]propan-2-one
CID 115077121
(2S)-N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-ethoxypropanamide
CID 126436754

Frequently Asked Questions

What is the IUPAC name of bis(5-(1-methylpiperidin-1-ium-4-yl)-3-propyl-1,2,4-oxadiazole);oxalate?
The IUPAC name of bis(5-(1-methylpiperidin-1-ium-4-yl)-3-propyl-1,2,4-oxadiazole);oxalate (CID 23047521) is bis(5-(1-methylpiperidin-1-ium-4-yl)-3-propyl-1,2,4-oxadiazole);oxalate.
What is the SMILES notation for bis(5-(1-methylpiperidin-1-ium-4-yl)-3-propyl-1,2,4-oxadiazole);oxalate?
The canonical SMILES for bis(5-(1-methylpiperidin-1-ium-4-yl)-3-propyl-1,2,4-oxadiazole);oxalate is CCCc1noc(C2CC[NH+](C)CC2)n1.CCCc1noc(C2CC[NH+](C)CC2)n1.O=C([O-])C(=O)[O-].
What is the InChIKey of bis(5-(1-methylpiperidin-1-ium-4-yl)-3-propyl-1,2,4-oxadiazole);oxalate?
The InChIKey is DXZMWCNNQYMBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H19N3O.C2H2O4/c2*1-3-4-10-12-11(15-13-10)9-5-7-14(2)8-6-9;3-1(4)2(5)6/h2*9H,3-8H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of bis(5-(1-methylpiperidin-1-ium-4-yl)-3-propyl-1,2,4-oxadiazole);oxalate?
bis(5-(1-methylpiperidin-1-ium-4-yl)-3-propyl-1,2,4-oxadiazole);oxalate has a molecular weight of 508.62 g/mol, XLogP of -2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-(1-methylpiperidin-1-ium-4-yl)-3-propyl-1,2,4-oxadiazole);oxalate is sourced from PubChem (CID 23047521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).