bis[2-(3-ethenylimidazol-1-ium-1-yl)ethyl] benzene-1,2-dicarboxylate;cyanoiminomethylideneazanide

C26H24N10O4 — CID 156580187

IUPACbis[2-(3-ethenylimidazol-1-ium-1-yl)ethyl] benzene-1,2-dicarboxylate;cyanoiminomethylideneazanide
SMILESC=Cn1cc[n+](CCOC(=O)c2ccccc2C(=O)OCC[n+]2ccn(C=C)c2)c1.N#CN=C=[N-].N#CN=C=[N-]
InChIInChI=1S/C22H24N4O4.2C2N3/c1-3-23-9-11-25(17-23)13-15-29-21(27)19-7-5-6-8-20(19)22(28)30-16-14-26-12-10-24(4-2)18-26;2*3-1-5-2-4/h3-12,17-18H,1-2,13-16H2;;/q+2;2*-1
InChIKeyMWLQZJOIAUPGMK-UHFFFAOYSA-N
MW540.54 g/mol
LogP2.20
Rot. Bonds10

About bis[2-(3-ethenylimidazol-1-ium-1-yl)ethyl] benzene-1,2-dicarboxylate;cyanoiminomethylideneazanide

bis[2-(3-ethenylimidazol-1-ium-1-yl)ethyl] benzene-1,2-dicarboxylate;cyanoiminomethylideneazanide (PubChem CID 156580187) has the molecular formula C26H24N10O4 and a molecular weight of 540.54 g/mol. Its IUPAC name is bis[2-(3-ethenylimidazol-1-ium-1-yl)ethyl] benzene-1,2-dicarboxylate;cyanoiminomethylideneazanide.

Molecular Properties

Compound Namebis[2-(3-ethenylimidazol-1-ium-1-yl)ethyl] benzene-1,2-dicarboxylate;cyanoiminomethylideneazanide
PubChem CID156580187
Molecular FormulaC26H24N10O4
Molecular Weight540.54 g/mol
Exact Mass540.20
IUPAC Namebis[2-(3-ethenylimidazol-1-ium-1-yl)ethyl] benzene-1,2-dicarboxylate;cyanoiminomethylideneazanide
SMILESC=Cn1cc[n+](CCOC(=O)c2ccccc2C(=O)OCC[n+]2ccn(C=C)c2)c1.N#CN=C=[N-].N#CN=C=[N-]
InChIInChI=1S/C22H24N4O4.2C2N3/c1-3-23-9-11-25(17-23)13-15-29-21(27)19-7-5-6-8-20(19)22(28)30-16-14-26-12-10-24(4-2)18-26;2*3-1-5-2-4/h3-12,17-18H,1-2,13-16H2;;/q+2;2*-1
InChIKeyMWLQZJOIAUPGMK-UHFFFAOYSA-N
XLogP2.20
TPSA187.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.54
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2-(3-ethenylimidazol-1-ium-1-yl)ethyl] benzene-1,2-dicarboxylate;cyanoiminomethylideneazanide?
The IUPAC name of bis[2-(3-ethenylimidazol-1-ium-1-yl)ethyl] benzene-1,2-dicarboxylate;cyanoiminomethylideneazanide (CID 156580187) is bis[2-(3-ethenylimidazol-1-ium-1-yl)ethyl] benzene-1,2-dicarboxylate;cyanoiminomethylideneazanide.
What is the SMILES notation for bis[2-(3-ethenylimidazol-1-ium-1-yl)ethyl] benzene-1,2-dicarboxylate;cyanoiminomethylideneazanide?
The canonical SMILES for bis[2-(3-ethenylimidazol-1-ium-1-yl)ethyl] benzene-1,2-dicarboxylate;cyanoiminomethylideneazanide is C=Cn1cc[n+](CCOC(=O)c2ccccc2C(=O)OCC[n+]2ccn(C=C)c2)c1.N#CN=C=[N-].N#CN=C=[N-].
What is the InChIKey of bis[2-(3-ethenylimidazol-1-ium-1-yl)ethyl] benzene-1,2-dicarboxylate;cyanoiminomethylideneazanide?
The InChIKey is MWLQZJOIAUPGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4.2C2N3/c1-3-23-9-11-25(17-23)13-15-29-21(27)19-7-5-6-8-20(19)22(28)30-16-14-26-12-10-24(4-2)18-26;2*3-1-5-2-4/h3-12,17-18H,1-2,13-16H2;;/q+2;2*-1.
What are the key properties of bis[2-(3-ethenylimidazol-1-ium-1-yl)ethyl] benzene-1,2-dicarboxylate;cyanoiminomethylideneazanide?
bis[2-(3-ethenylimidazol-1-ium-1-yl)ethyl] benzene-1,2-dicarboxylate;cyanoiminomethylideneazanide has a molecular weight of 540.54 g/mol, XLogP of 2.20, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(3-ethenylimidazol-1-ium-1-yl)ethyl] benzene-1,2-dicarboxylate;cyanoiminomethylideneazanide is sourced from PubChem (CID 156580187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).