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

C28H42N4O14 — CID 3055061

IUPACbis(1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid
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)
InChIKeySXUJRAVVQCPNAO-UHFFFAOYSA-N
MW658.66 g/mol
LogP-1.41
Rot. Bonds4

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

bis(1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid (PubChem CID 3055061) has the molecular formula C28H42N4O14 and a molecular weight of 658.66 g/mol. Its IUPAC name is bis(1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid.

Molecular Properties

Compound Namebis(1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid
PubChem CID3055061
Molecular FormulaC28H42N4O14
Molecular Weight658.66 g/mol
Exact Mass658.27
IUPAC Namebis(1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid
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)
InChIKeySXUJRAVVQCPNAO-UHFFFAOYSA-N
XLogP-1.41
TPSA270.90 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.66
LogP ≤ 5-1.41
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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Related Compounds

2-Pyrrolidinone, 1-(4-(dimethylamino)-2-butynyl)-5-methyl-, (R)-, ethanedioate (2:3)
CID 3062662
2-Pyrrolidinone, 1-(4-(dimethylamino)-2-butynyl)-5-methyl-, (S)-, ethanedioate (2:3)
CID 3062664
2-Pyrrolidinone, 1-(1-methyl-4-(1-pyrrolidinyl)-2-butynyl)-, (R)-, ethanedioate (1:1)
CID 3062679
2-Pyrrolidinone, 1-(1-methyl-4-(1-pyrrolidinyl)-2-butynyl)-, (S)-, ethanedioate (1:1)
CID 3062681
2-Pyrrolidinone, 1-(4-(diethylamino)-2-butynyl)-5-methyl-, ethanedioate (2:3)
CID 3086899
2-Pyrrolidinone, 1-(4-(ethylmethylamino)-2-butynyl)-5-methyl-, ethanedioate (2:3)
CID 3086905
1-[3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-ynyl]pyrrolidin-2-one;oxalic acid
CID 67920568
1-[3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynyl]pyrrolidin-2-one;oxalic acid
CID 67920585
Bis(1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalate
CID 21153105
1-[4-(Dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid
CID 21153106
bis((5S)-1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalate
CID 21154026
Bis(1-[4-(diethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalate
CID 21156192

Frequently Asked Questions

What is the IUPAC name of bis(1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid?
The IUPAC name of bis(1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid (CID 3055061) is bis(1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid.
What is the SMILES notation for bis(1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid?
The canonical SMILES for bis(1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid 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);oxalic acid?
The InChIKey is SXUJRAVVQCPNAO-UHFFFAOYSA-N. 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).
What are the key properties of bis(1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid?
bis(1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid has a molecular weight of 658.66 g/mol, XLogP of -1.41, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid is sourced from PubChem (CID 3055061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).