bis(1-[4-(diethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalate

C32H44N4O14-6 — CID 21156192

IUPACbis(1-[4-(diethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalate
SMILESCCN(CC)CC#CCN1C(=O)CCC1C.CCN(CC)CC#CCN1C(=O)CCC1C.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-]
InChIInChI=1S/2C13H22N2O.3C2H2O4/c2*1-4-14(5-2)10-6-7-11-15-12(3)8-9-13(15)16;3*3-1(4)2(5)6/h2*12H,4-5,8-11H2,1-3H3;3*(H,3,4)(H,5,6)/p-6
InChIKeyFWKYJSBAAPCNMO-UHFFFAOYSA-H
MW708.72 g/mol
LogP-7.86
Rot. Bonds8

About bis(1-[4-(diethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalate

bis(1-[4-(diethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalate (PubChem CID 21156192) has the molecular formula C32H44N4O14-6 and a molecular weight of 708.72 g/mol. Its IUPAC name is bis(1-[4-(diethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalate.

Molecular Properties

Compound Namebis(1-[4-(diethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalate
PubChem CID21156192
Molecular FormulaC32H44N4O14-6
Molecular Weight708.72 g/mol
Exact Mass708.29
IUPAC Namebis(1-[4-(diethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalate
SMILESCCN(CC)CC#CCN1C(=O)CCC1C.CCN(CC)CC#CCN1C(=O)CCC1C.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-]
InChIInChI=1S/2C13H22N2O.3C2H2O4/c2*1-4-14(5-2)10-6-7-11-15-12(3)8-9-13(15)16;3*3-1(4)2(5)6/h2*12H,4-5,8-11H2,1-3H3;3*(H,3,4)(H,5,6)/p-6
InChIKeyFWKYJSBAAPCNMO-UHFFFAOYSA-H
XLogP-7.86
TPSA287.88 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.72
LogP ≤ 5-7.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1-[4-(diethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalate?
The IUPAC name of bis(1-[4-(diethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalate (CID 21156192) is bis(1-[4-(diethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalate.
What is the SMILES notation for bis(1-[4-(diethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalate?
The canonical SMILES for bis(1-[4-(diethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalate is CCN(CC)CC#CCN1C(=O)CCC1C.CCN(CC)CC#CCN1C(=O)CCC1C.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].
What is the InChIKey of bis(1-[4-(diethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalate?
The InChIKey is FWKYJSBAAPCNMO-UHFFFAOYSA-H. The full InChI is InChI=1S/2C13H22N2O.3C2H2O4/c2*1-4-14(5-2)10-6-7-11-15-12(3)8-9-13(15)16;3*3-1(4)2(5)6/h2*12H,4-5,8-11H2,1-3H3;3*(H,3,4)(H,5,6)/p-6.
What are the key properties of bis(1-[4-(diethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalate?
bis(1-[4-(diethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalate has a molecular weight of 708.72 g/mol, XLogP of -7.86, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[4-(diethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalate is sourced from PubChem (CID 21156192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).