(4E)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(5-dioctylazaniumylidenepyrazin-2-ylidene)-3-oxocyclobuten-1-olate

C44H72N6O2 — CID 140592054

IUPAC(4E)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(5-dioctylazaniumylidenepyrazin-2-ylidene)-3-oxocyclobuten-1-olate
SMILESCCCCCCCCN(CCCCCCCC)c1cnc(C2=C([O-])/C(=C3/C=NC(=[N+](CCCCCCCC)CCCCCCCC)C=N3)C2=O)cn1
InChIInChI=1S/C44H72N6O2/c1-5-9-13-17-21-25-29-49(30-26-22-18-14-10-6-2)39-35-45-37(33-47-39)41-43(51)42(44(41)52)38-34-48-40(36-46-38)50(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h33-36H,5-32H2,1-4H3
InChIKeyVOTIUMUMYPJGFK-UHFFFAOYSA-N
MW717.10 g/mol
LogP10.20
Rot. Bonds30

About (4E)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(5-dioctylazaniumylidenepyrazin-2-ylidene)-3-oxocyclobuten-1-olate

(4E)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(5-dioctylazaniumylidenepyrazin-2-ylidene)-3-oxocyclobuten-1-olate (PubChem CID 140592054) has the molecular formula C44H72N6O2 and a molecular weight of 717.10 g/mol. Its IUPAC name is (4E)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(5-dioctylazaniumylidenepyrazin-2-ylidene)-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4E)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(5-dioctylazaniumylidenepyrazin-2-ylidene)-3-oxocyclobuten-1-olate
PubChem CID140592054
Molecular FormulaC44H72N6O2
Molecular Weight717.10 g/mol
Exact Mass716.57
IUPAC Name(4E)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(5-dioctylazaniumylidenepyrazin-2-ylidene)-3-oxocyclobuten-1-olate
SMILESCCCCCCCCN(CCCCCCCC)c1cnc(C2=C([O-])/C(=C3/C=NC(=[N+](CCCCCCCC)CCCCCCCC)C=N3)C2=O)cn1
InChIInChI=1S/C44H72N6O2/c1-5-9-13-17-21-25-29-49(30-26-22-18-14-10-6-2)39-35-45-37(33-47-39)41-43(51)42(44(41)52)38-34-48-40(36-46-38)50(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h33-36H,5-32H2,1-4H3
InChIKeyVOTIUMUMYPJGFK-UHFFFAOYSA-N
XLogP10.20
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.10
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 (4E)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(5-dioctylazaniumylidenepyrazin-2-ylidene)-3-oxocyclobuten-1-olate?
The IUPAC name of (4E)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(5-dioctylazaniumylidenepyrazin-2-ylidene)-3-oxocyclobuten-1-olate (CID 140592054) is (4E)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(5-dioctylazaniumylidenepyrazin-2-ylidene)-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4E)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(5-dioctylazaniumylidenepyrazin-2-ylidene)-3-oxocyclobuten-1-olate?
The canonical SMILES for (4E)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(5-dioctylazaniumylidenepyrazin-2-ylidene)-3-oxocyclobuten-1-olate is CCCCCCCCN(CCCCCCCC)c1cnc(C2=C([O-])/C(=C3/C=NC(=[N+](CCCCCCCC)CCCCCCCC)C=N3)C2=O)cn1.
What is the InChIKey of (4E)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(5-dioctylazaniumylidenepyrazin-2-ylidene)-3-oxocyclobuten-1-olate?
The InChIKey is VOTIUMUMYPJGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H72N6O2/c1-5-9-13-17-21-25-29-49(30-26-22-18-14-10-6-2)39-35-45-37(33-47-39)41-43(51)42(44(41)52)38-34-48-40(36-46-38)50(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h33-36H,5-32H2,1-4H3.
What are the key properties of (4E)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(5-dioctylazaniumylidenepyrazin-2-ylidene)-3-oxocyclobuten-1-olate?
(4E)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(5-dioctylazaniumylidenepyrazin-2-ylidene)-3-oxocyclobuten-1-olate has a molecular weight of 717.10 g/mol, XLogP of 10.20, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(5-dioctylazaniumylidenepyrazin-2-ylidene)-3-oxocyclobuten-1-olate is sourced from PubChem (CID 140592054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).