but-2-enedioic acid;bis(1-ethyl-2,3-dimethylimidazolidine)

C18H36N4O4 — CID 173181854

IUPACbut-2-enedioic acid;bis(1-ethyl-2,3-dimethylimidazolidine)
SMILESCCN1CCN(C)C1C.CCN1CCN(C)C1C.O=C(O)C=CC(=O)O
InChIInChI=1S/2C7H16N2.C4H4O4/c2*1-4-9-6-5-8(3)7(9)2;5-3(6)1-2-4(7)8/h2*7H,4-6H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyLTTDHFISMVIXEZ-UHFFFAOYSA-N
MW372.51 g/mol
LogP0.91
Rot. Bonds4

About but-2-enedioic acid;bis(1-ethyl-2,3-dimethylimidazolidine)

but-2-enedioic acid;bis(1-ethyl-2,3-dimethylimidazolidine) (PubChem CID 173181854) has the molecular formula C18H36N4O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is but-2-enedioic acid;bis(1-ethyl-2,3-dimethylimidazolidine).

Molecular Properties

Compound Namebut-2-enedioic acid;bis(1-ethyl-2,3-dimethylimidazolidine)
PubChem CID173181854
Molecular FormulaC18H36N4O4
Molecular Weight372.51 g/mol
Exact Mass372.27
IUPAC Namebut-2-enedioic acid;bis(1-ethyl-2,3-dimethylimidazolidine)
SMILESCCN1CCN(C)C1C.CCN1CCN(C)C1C.O=C(O)C=CC(=O)O
InChIInChI=1S/2C7H16N2.C4H4O4/c2*1-4-9-6-5-8(3)7(9)2;5-3(6)1-2-4(7)8/h2*7H,4-6H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyLTTDHFISMVIXEZ-UHFFFAOYSA-N
XLogP0.91
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;bis(1-ethyl-2,3-dimethylimidazolidine)?
The IUPAC name of but-2-enedioic acid;bis(1-ethyl-2,3-dimethylimidazolidine) (CID 173181854) is but-2-enedioic acid;bis(1-ethyl-2,3-dimethylimidazolidine).
What is the SMILES notation for but-2-enedioic acid;bis(1-ethyl-2,3-dimethylimidazolidine)?
The canonical SMILES for but-2-enedioic acid;bis(1-ethyl-2,3-dimethylimidazolidine) is CCN1CCN(C)C1C.CCN1CCN(C)C1C.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;bis(1-ethyl-2,3-dimethylimidazolidine)?
The InChIKey is LTTDHFISMVIXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H16N2.C4H4O4/c2*1-4-9-6-5-8(3)7(9)2;5-3(6)1-2-4(7)8/h2*7H,4-6H2,1-3H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;bis(1-ethyl-2,3-dimethylimidazolidine)?
but-2-enedioic acid;bis(1-ethyl-2,3-dimethylimidazolidine) has a molecular weight of 372.51 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;bis(1-ethyl-2,3-dimethylimidazolidine) is sourced from PubChem (CID 173181854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).