[(5Z)-5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]pyrazin-2-ylidene]-dioctylazanium

C44H73N6O2+ — CID 173464888

IUPAC[(5Z)-5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]pyrazin-2-ylidene]-dioctylazanium
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/p+1
InChIKeyVOTIUMUMYPJGFK-UHFFFAOYSA-O
MW718.11 g/mol
LogP11.40
Rot. Bonds30

About [(5Z)-5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]pyrazin-2-ylidene]-dioctylazanium

[(5Z)-5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]pyrazin-2-ylidene]-dioctylazanium (PubChem CID 173464888) has the molecular formula C44H73N6O2+ and a molecular weight of 718.11 g/mol. Its IUPAC name is [(5Z)-5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]pyrazin-2-ylidene]-dioctylazanium.

Molecular Properties

Compound Name[(5Z)-5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]pyrazin-2-ylidene]-dioctylazanium
PubChem CID173464888
Molecular FormulaC44H73N6O2+
Molecular Weight718.11 g/mol
Exact Mass717.58
IUPAC Name[(5Z)-5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]pyrazin-2-ylidene]-dioctylazanium
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/p+1
InChIKeyVOTIUMUMYPJGFK-UHFFFAOYSA-O
XLogP11.40
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.11
LogP ≤ 511.40
H-Bond Donors ≤ 51
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 [(5Z)-5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]pyrazin-2-ylidene]-dioctylazanium?
The IUPAC name of [(5Z)-5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]pyrazin-2-ylidene]-dioctylazanium (CID 173464888) is [(5Z)-5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]pyrazin-2-ylidene]-dioctylazanium.
What is the SMILES notation for [(5Z)-5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]pyrazin-2-ylidene]-dioctylazanium?
The canonical SMILES for [(5Z)-5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]pyrazin-2-ylidene]-dioctylazanium is CCCCCCCCN(CCCCCCCC)c1cnc(C2=C(O)/C(=C3\C=NC(=[N+](CCCCCCCC)CCCCCCCC)C=N3)C2=O)cn1.
What is the InChIKey of [(5Z)-5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]pyrazin-2-ylidene]-dioctylazanium?
The InChIKey is VOTIUMUMYPJGFK-UHFFFAOYSA-O. 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/p+1.
What are the key properties of [(5Z)-5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]pyrazin-2-ylidene]-dioctylazanium?
[(5Z)-5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]pyrazin-2-ylidene]-dioctylazanium has a molecular weight of 718.11 g/mol, XLogP of 11.40, 30 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z)-5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]pyrazin-2-ylidene]-dioctylazanium is sourced from PubChem (CID 173464888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).