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

C43H72N5O2S+ — CID 160754971

IUPAC[5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-1,3-thiazol-2-ylidene]-dioctylazanium
SMILESCCCCCCCCN(CCCCCCCC)c1cnc(C2=C(O)C(=C3C=NC(=[N+](CCCCCCCC)CCCCCCCC)S3)C2=O)cn1
InChIInChI=1S/C43H71N5O2S/c1-5-9-13-17-21-25-29-47(30-26-22-18-14-10-6-2)38-35-44-36(33-45-38)39-41(49)40(42(39)50)37-34-46-43(51-37)48(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h33-35H,5-32H2,1-4H3/p+1
InChIKeyMGSPLMPORDLLHA-UHFFFAOYSA-O
MW723.15 g/mol
LogP12.02
Rot. Bonds30

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

[5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-1,3-thiazol-2-ylidene]-dioctylazanium (PubChem CID 160754971) has the molecular formula C43H72N5O2S+ and a molecular weight of 723.15 g/mol. Its IUPAC name is [5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-1,3-thiazol-2-ylidene]-dioctylazanium.

Molecular Properties

Compound Name[5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-1,3-thiazol-2-ylidene]-dioctylazanium
PubChem CID160754971
Molecular FormulaC43H72N5O2S+
Molecular Weight723.15 g/mol
Exact Mass722.54
IUPAC Name[5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-1,3-thiazol-2-ylidene]-dioctylazanium
SMILESCCCCCCCCN(CCCCCCCC)c1cnc(C2=C(O)C(=C3C=NC(=[N+](CCCCCCCC)CCCCCCCC)S3)C2=O)cn1
InChIInChI=1S/C43H71N5O2S/c1-5-9-13-17-21-25-29-47(30-26-22-18-14-10-6-2)38-35-44-36(33-45-38)39-41(49)40(42(39)50)37-34-46-43(51-37)48(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h33-35H,5-32H2,1-4H3/p+1
InChIKeyMGSPLMPORDLLHA-UHFFFAOYSA-O
XLogP12.02
TPSA81.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.15
LogP ≤ 512.02
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 [5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-1,3-thiazol-2-ylidene]-dioctylazanium?
The IUPAC name of [5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-1,3-thiazol-2-ylidene]-dioctylazanium (CID 160754971) is [5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-1,3-thiazol-2-ylidene]-dioctylazanium.
What is the SMILES notation for [5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-1,3-thiazol-2-ylidene]-dioctylazanium?
The canonical SMILES for [5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-1,3-thiazol-2-ylidene]-dioctylazanium is CCCCCCCCN(CCCCCCCC)c1cnc(C2=C(O)C(=C3C=NC(=[N+](CCCCCCCC)CCCCCCCC)S3)C2=O)cn1.
What is the InChIKey of [5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-1,3-thiazol-2-ylidene]-dioctylazanium?
The InChIKey is MGSPLMPORDLLHA-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H71N5O2S/c1-5-9-13-17-21-25-29-47(30-26-22-18-14-10-6-2)38-35-44-36(33-45-38)39-41(49)40(42(39)50)37-34-46-43(51-37)48(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h33-35H,5-32H2,1-4H3/p+1.
What are the key properties of [5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-1,3-thiazol-2-ylidene]-dioctylazanium?
[5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-1,3-thiazol-2-ylidene]-dioctylazanium has a molecular weight of 723.15 g/mol, XLogP of 12.02, 30 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-1,3-thiazol-2-ylidene]-dioctylazanium is sourced from PubChem (CID 160754971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).