2,2-dimethylpropanedioic acid;bis(3-(1-methylpyrrolidin-2-yl)pyridine)

C25H36N4O4 — CID 138734026

IUPAC2,2-dimethylpropanedioic acid;bis(3-(1-methylpyrrolidin-2-yl)pyridine)
SMILESCC(C)(C(=O)O)C(=O)O.CN1CCCC1c1cccnc1.CN1CCCC1c1cccnc1
InChIInChI=1S/2C10H14N2.C5H8O4/c2*1-12-7-3-5-10(12)9-4-2-6-11-8-9;1-5(2,3(6)7)4(8)9/h2*2,4,6,8,10H,3,5,7H2,1H3;1-2H3,(H,6,7)(H,8,9)
InChIKeyVYSMZVZJPXIKAO-UHFFFAOYSA-N
MW456.59 g/mol
LogP3.88
Rot. Bonds4

About 2,2-dimethylpropanedioic acid;bis(3-(1-methylpyrrolidin-2-yl)pyridine)

2,2-dimethylpropanedioic acid;bis(3-(1-methylpyrrolidin-2-yl)pyridine) (PubChem CID 138734026) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is 2,2-dimethylpropanedioic acid;bis(3-(1-methylpyrrolidin-2-yl)pyridine).

Molecular Properties

Compound Name2,2-dimethylpropanedioic acid;bis(3-(1-methylpyrrolidin-2-yl)pyridine)
PubChem CID138734026
Molecular FormulaC25H36N4O4
Molecular Weight456.59 g/mol
Exact Mass456.27
IUPAC Name2,2-dimethylpropanedioic acid;bis(3-(1-methylpyrrolidin-2-yl)pyridine)
SMILESCC(C)(C(=O)O)C(=O)O.CN1CCCC1c1cccnc1.CN1CCCC1c1cccnc1
InChIInChI=1S/2C10H14N2.C5H8O4/c2*1-12-7-3-5-10(12)9-4-2-6-11-8-9;1-5(2,3(6)7)4(8)9/h2*2,4,6,8,10H,3,5,7H2,1H3;1-2H3,(H,6,7)(H,8,9)
InChIKeyVYSMZVZJPXIKAO-UHFFFAOYSA-N
XLogP3.88
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(1-methylpyrrolidin-2-yl)pyridine;oxalic acid
CID 159143425
carbonic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 175253696
carbamic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 174664088
methanol;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 174330723
hydron;bis(3-(1-methylpyrrolidin-2-yl)pyridine)
CID 158783488
3-(1-methyl(115N)azolidin-2-yl)pyridine
CID 11126596
bis((E)-but-2-enedioic acid);bis(3-(1-methylpyrrolidin-2-yl)pyridine)
CID 158783487
CID 159245541
CID 159245541
ethane;3-(1-methylpyrrolidin-2-yl)pyridine
CID 144528341
3-(1-methylpyrrolidin-2-yl)pyridine;zinc
CID 67468212
2,3-dihydroxybutanedioic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 6708476
3-(1-methylpyrrolidin-2-yl)pyridine;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;sulfuric acid
CID 70556127

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanedioic acid;bis(3-(1-methylpyrrolidin-2-yl)pyridine)?
The IUPAC name of 2,2-dimethylpropanedioic acid;bis(3-(1-methylpyrrolidin-2-yl)pyridine) (CID 138734026) is 2,2-dimethylpropanedioic acid;bis(3-(1-methylpyrrolidin-2-yl)pyridine).
What is the SMILES notation for 2,2-dimethylpropanedioic acid;bis(3-(1-methylpyrrolidin-2-yl)pyridine)?
The canonical SMILES for 2,2-dimethylpropanedioic acid;bis(3-(1-methylpyrrolidin-2-yl)pyridine) is CC(C)(C(=O)O)C(=O)O.CN1CCCC1c1cccnc1.CN1CCCC1c1cccnc1.
What is the InChIKey of 2,2-dimethylpropanedioic acid;bis(3-(1-methylpyrrolidin-2-yl)pyridine)?
The InChIKey is VYSMZVZJPXIKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H14N2.C5H8O4/c2*1-12-7-3-5-10(12)9-4-2-6-11-8-9;1-5(2,3(6)7)4(8)9/h2*2,4,6,8,10H,3,5,7H2,1H3;1-2H3,(H,6,7)(H,8,9).
What are the key properties of 2,2-dimethylpropanedioic acid;bis(3-(1-methylpyrrolidin-2-yl)pyridine)?
2,2-dimethylpropanedioic acid;bis(3-(1-methylpyrrolidin-2-yl)pyridine) has a molecular weight of 456.59 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanedioic acid;bis(3-(1-methylpyrrolidin-2-yl)pyridine) is sourced from PubChem (CID 138734026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).