tetrakis((Z)-but-2-enedioic acid);bis(imidazolidin-2-one)

C22H28N4O18 — CID 139045424

IUPACtetrakis((Z)-but-2-enedioic acid);bis(imidazolidin-2-one)
SMILESO=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C1NCCN1.O=C1NCCN1
InChIInChI=1S/4C4H4O4.2C3H6N2O/c4*5-3(6)1-2-4(7)8;2*6-3-4-1-2-5-3/h4*1-2H,(H,5,6)(H,7,8);2*1-2H2,(H2,4,5,6)/b4*2-1-;;
InChIKeyUYPMRPQMKWBQOR-PYZGIILESA-N
MW636.48 g/mol
LogP-2.55
Rot. Bonds8

About tetrakis((Z)-but-2-enedioic acid);bis(imidazolidin-2-one)

tetrakis((Z)-but-2-enedioic acid);bis(imidazolidin-2-one) (PubChem CID 139045424) has the molecular formula C22H28N4O18 and a molecular weight of 636.48 g/mol. Its IUPAC name is tetrakis((Z)-but-2-enedioic acid);bis(imidazolidin-2-one).

Molecular Properties

Compound Nametetrakis((Z)-but-2-enedioic acid);bis(imidazolidin-2-one)
PubChem CID139045424
Molecular FormulaC22H28N4O18
Molecular Weight636.48 g/mol
Exact Mass636.14
IUPAC Nametetrakis((Z)-but-2-enedioic acid);bis(imidazolidin-2-one)
SMILESO=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C1NCCN1.O=C1NCCN1
InChIInChI=1S/4C4H4O4.2C3H6N2O/c4*5-3(6)1-2-4(7)8;2*6-3-4-1-2-5-3/h4*1-2H,(H,5,6)(H,7,8);2*1-2H2,(H2,4,5,6)/b4*2-1-;;
InChIKeyUYPMRPQMKWBQOR-PYZGIILESA-N
XLogP-2.55
TPSA380.66 Ų
H-Bond Donors12
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.48
LogP ≤ 5-2.55
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1010

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 tetrakis((Z)-but-2-enedioic acid);bis(imidazolidin-2-one)?
The IUPAC name of tetrakis((Z)-but-2-enedioic acid);bis(imidazolidin-2-one) (CID 139045424) is tetrakis((Z)-but-2-enedioic acid);bis(imidazolidin-2-one).
What is the SMILES notation for tetrakis((Z)-but-2-enedioic acid);bis(imidazolidin-2-one)?
The canonical SMILES for tetrakis((Z)-but-2-enedioic acid);bis(imidazolidin-2-one) is O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C1NCCN1.O=C1NCCN1.
What is the InChIKey of tetrakis((Z)-but-2-enedioic acid);bis(imidazolidin-2-one)?
The InChIKey is UYPMRPQMKWBQOR-PYZGIILESA-N. The full InChI is InChI=1S/4C4H4O4.2C3H6N2O/c4*5-3(6)1-2-4(7)8;2*6-3-4-1-2-5-3/h4*1-2H,(H,5,6)(H,7,8);2*1-2H2,(H2,4,5,6)/b4*2-1-;;.
What are the key properties of tetrakis((Z)-but-2-enedioic acid);bis(imidazolidin-2-one)?
tetrakis((Z)-but-2-enedioic acid);bis(imidazolidin-2-one) has a molecular weight of 636.48 g/mol, XLogP of -2.55, 8 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis((Z)-but-2-enedioic acid);bis(imidazolidin-2-one) is sourced from PubChem (CID 139045424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).