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

C28H36N4O14-6 — CID 21153105

IUPACbis(1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalate
SMILESCC1CCC(=O)N1CC#CCN(C)C.CC1CCC(=O)N1CC#CCN(C)C.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-]
InChIInChI=1S/2C11H18N2O.3C2H2O4/c2*1-10-6-7-11(14)13(10)9-5-4-8-12(2)3;3*3-1(4)2(5)6/h2*10H,6-9H2,1-3H3;3*(H,3,4)(H,5,6)/p-6
InChIKeySXUJRAVVQCPNAO-UHFFFAOYSA-H
MW652.61 g/mol
LogP-9.42
Rot. Bonds4

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

bis(1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalate (PubChem CID 21153105) has the molecular formula C28H36N4O14-6 and a molecular weight of 652.61 g/mol. Its IUPAC name is bis(1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalate.

Molecular Properties

Compound Namebis(1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalate
PubChem CID21153105
Molecular FormulaC28H36N4O14-6
Molecular Weight652.61 g/mol
Exact Mass652.23
IUPAC Namebis(1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalate
SMILESCC1CCC(=O)N1CC#CCN(C)C.CC1CCC(=O)N1CC#CCN(C)C.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-]
InChIInChI=1S/2C11H18N2O.3C2H2O4/c2*1-10-6-7-11(14)13(10)9-5-4-8-12(2)3;3*3-1(4)2(5)6/h2*10H,6-9H2,1-3H3;3*(H,3,4)(H,5,6)/p-6
InChIKeySXUJRAVVQCPNAO-UHFFFAOYSA-H
XLogP-9.42
TPSA287.88 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.61
LogP ≤ 5-9.42
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-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalate?
The IUPAC name of bis(1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalate (CID 21153105) is bis(1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalate.
What is the SMILES notation for bis(1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalate?
The canonical SMILES for bis(1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalate is CC1CCC(=O)N1CC#CCN(C)C.CC1CCC(=O)N1CC#CCN(C)C.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-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalate?
The InChIKey is SXUJRAVVQCPNAO-UHFFFAOYSA-H. The full InChI is InChI=1S/2C11H18N2O.3C2H2O4/c2*1-10-6-7-11(14)13(10)9-5-4-8-12(2)3;3*3-1(4)2(5)6/h2*10H,6-9H2,1-3H3;3*(H,3,4)(H,5,6)/p-6.
What are the key properties of bis(1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalate?
bis(1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalate has a molecular weight of 652.61 g/mol, XLogP of -9.42, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalate is sourced from PubChem (CID 21153105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).