4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid;1,1-dimethylpiperidin-1-ium

C13H28N3O3+ — CID 70363871

IUPAC4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid;1,1-dimethylpiperidin-1-ium
SMILESCN(C)NC(=O)CCC(=O)O.C[N+]1(C)CCCCC1
InChIInChI=1S/C7H16N.C6H12N2O3/c1-8(2)6-4-3-5-7-8;1-8(2)7-5(9)3-4-6(10)11/h3-7H2,1-2H3;3-4H2,1-2H3,(H,7,9)(H,10,11)/q+1;
InChIKeyDTGHXUVBZYKWQN-UHFFFAOYSA-N
MW274.38 g/mol
LogP0.69
Rot. Bonds4

About 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid;1,1-dimethylpiperidin-1-ium

4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid;1,1-dimethylpiperidin-1-ium (PubChem CID 70363871) has the molecular formula C13H28N3O3+ and a molecular weight of 274.38 g/mol. Its IUPAC name is 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid;1,1-dimethylpiperidin-1-ium.

Molecular Properties

Compound Name4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid;1,1-dimethylpiperidin-1-ium
PubChem CID70363871
Molecular FormulaC13H28N3O3+
Molecular Weight274.38 g/mol
Exact Mass274.21
IUPAC Name4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid;1,1-dimethylpiperidin-1-ium
SMILESCN(C)NC(=O)CCC(=O)O.C[N+]1(C)CCCCC1
InChIInChI=1S/C7H16N.C6H12N2O3/c1-8(2)6-4-3-5-7-8;1-8(2)7-5(9)3-4-6(10)11/h3-7H2,1-2H3;3-4H2,1-2H3,(H,7,9)(H,10,11)/q+1;
InChIKeyDTGHXUVBZYKWQN-UHFFFAOYSA-N
XLogP0.69
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid;1,1-dimethylpiperidin-1-ium?
The IUPAC name of 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid;1,1-dimethylpiperidin-1-ium (CID 70363871) is 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid;1,1-dimethylpiperidin-1-ium.
What is the SMILES notation for 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid;1,1-dimethylpiperidin-1-ium?
The canonical SMILES for 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid;1,1-dimethylpiperidin-1-ium is CN(C)NC(=O)CCC(=O)O.C[N+]1(C)CCCCC1.
What is the InChIKey of 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid;1,1-dimethylpiperidin-1-ium?
The InChIKey is DTGHXUVBZYKWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N.C6H12N2O3/c1-8(2)6-4-3-5-7-8;1-8(2)7-5(9)3-4-6(10)11/h3-7H2,1-2H3;3-4H2,1-2H3,(H,7,9)(H,10,11)/q+1;.
What are the key properties of 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid;1,1-dimethylpiperidin-1-ium?
4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid;1,1-dimethylpiperidin-1-ium has a molecular weight of 274.38 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid;1,1-dimethylpiperidin-1-ium is sourced from PubChem (CID 70363871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).