bis((E)-but-2-enedioic acid);bis(3-(1-methylpyrrolidin-2-yl)pyridine)

C28H36N4O8 — CID 158783487

IUPACbis((E)-but-2-enedioic acid);bis(3-(1-methylpyrrolidin-2-yl)pyridine)
SMILESCN1CCCC1c1cccnc1.CN1CCCC1c1cccnc1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C10H14N2.2C4H4O4/c2*1-12-7-3-5-10(12)9-4-2-6-11-8-9;2*5-3(6)1-2-4(7)8/h2*2,4,6,8,10H,3,5,7H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;;2*2-1+
InChIKeyUKYPACXWKOWLKV-LVEGOFJQSA-N
MW556.62 g/mol
LogP3.12
Rot. Bonds6

About bis((E)-but-2-enedioic acid);bis(3-(1-methylpyrrolidin-2-yl)pyridine)

bis((E)-but-2-enedioic acid);bis(3-(1-methylpyrrolidin-2-yl)pyridine) (PubChem CID 158783487) has the molecular formula C28H36N4O8 and a molecular weight of 556.62 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);bis(3-(1-methylpyrrolidin-2-yl)pyridine).

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);bis(3-(1-methylpyrrolidin-2-yl)pyridine)
PubChem CID158783487
Molecular FormulaC28H36N4O8
Molecular Weight556.62 g/mol
Exact Mass556.25
IUPAC Namebis((E)-but-2-enedioic acid);bis(3-(1-methylpyrrolidin-2-yl)pyridine)
SMILESCN1CCCC1c1cccnc1.CN1CCCC1c1cccnc1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C10H14N2.2C4H4O4/c2*1-12-7-3-5-10(12)9-4-2-6-11-8-9;2*5-3(6)1-2-4(7)8/h2*2,4,6,8,10H,3,5,7H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;;2*2-1+
InChIKeyUKYPACXWKOWLKV-LVEGOFJQSA-N
XLogP3.12
TPSA181.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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
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
2,2-dimethylpropanedioic acid;bis(3-(1-methylpyrrolidin-2-yl)pyridine)
CID 138734026
formamide;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 175000566

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);bis(3-(1-methylpyrrolidin-2-yl)pyridine)?
The IUPAC name of bis((E)-but-2-enedioic acid);bis(3-(1-methylpyrrolidin-2-yl)pyridine) (CID 158783487) is bis((E)-but-2-enedioic acid);bis(3-(1-methylpyrrolidin-2-yl)pyridine).
What is the SMILES notation for bis((E)-but-2-enedioic acid);bis(3-(1-methylpyrrolidin-2-yl)pyridine)?
The canonical SMILES for bis((E)-but-2-enedioic acid);bis(3-(1-methylpyrrolidin-2-yl)pyridine) is CN1CCCC1c1cccnc1.CN1CCCC1c1cccnc1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);bis(3-(1-methylpyrrolidin-2-yl)pyridine)?
The InChIKey is UKYPACXWKOWLKV-LVEGOFJQSA-N. The full InChI is InChI=1S/2C10H14N2.2C4H4O4/c2*1-12-7-3-5-10(12)9-4-2-6-11-8-9;2*5-3(6)1-2-4(7)8/h2*2,4,6,8,10H,3,5,7H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);bis(3-(1-methylpyrrolidin-2-yl)pyridine)?
bis((E)-but-2-enedioic acid);bis(3-(1-methylpyrrolidin-2-yl)pyridine) has a molecular weight of 556.62 g/mol, XLogP of 3.12, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);bis(3-(1-methylpyrrolidin-2-yl)pyridine) is sourced from PubChem (CID 158783487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).