bis(1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid

C30H46N4O14 — CID 3086905

IUPACbis(1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid
SMILESCCN(C)CC#CCN1C(=O)CCC1C.CCN(C)CC#CCN1C(=O)CCC1C.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/2C12H20N2O.3C2H2O4/c2*1-4-13(3)9-5-6-10-14-11(2)7-8-12(14)15;3*3-1(4)2(5)6/h2*11H,4,7-10H2,1-3H3;3*(H,3,4)(H,5,6)
InChIKeyILPKCVMQLLFOSZ-UHFFFAOYSA-N
MW686.71 g/mol
LogP-0.63
Rot. Bonds6

About bis(1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid

bis(1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid (PubChem CID 3086905) has the molecular formula C30H46N4O14 and a molecular weight of 686.71 g/mol. Its IUPAC name is bis(1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid.

Molecular Properties

Compound Namebis(1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid
PubChem CID3086905
Molecular FormulaC30H46N4O14
Molecular Weight686.71 g/mol
Exact Mass686.30
IUPAC Namebis(1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid
SMILESCCN(C)CC#CCN1C(=O)CCC1C.CCN(C)CC#CCN1C(=O)CCC1C.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/2C12H20N2O.3C2H2O4/c2*1-4-13(3)9-5-6-10-14-11(2)7-8-12(14)15;3*3-1(4)2(5)6/h2*11H,4,7-10H2,1-3H3;3*(H,3,4)(H,5,6)
InChIKeyILPKCVMQLLFOSZ-UHFFFAOYSA-N
XLogP-0.63
TPSA270.90 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.71
LogP ≤ 5-0.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid?
The IUPAC name of bis(1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid (CID 3086905) is bis(1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid.
What is the SMILES notation for bis(1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid?
The canonical SMILES for bis(1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid is CCN(C)CC#CCN1C(=O)CCC1C.CCN(C)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-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid?
The InChIKey is ILPKCVMQLLFOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H20N2O.3C2H2O4/c2*1-4-13(3)9-5-6-10-14-11(2)7-8-12(14)15;3*3-1(4)2(5)6/h2*11H,4,7-10H2,1-3H3;3*(H,3,4)(H,5,6).
What are the key properties of bis(1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid?
bis(1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid has a molecular weight of 686.71 g/mol, XLogP of -0.63, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid is sourced from PubChem (CID 3086905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).