[5-[3-[5-(dioctadecylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]-ethylazanium

C50H85N4O2S+ — CID 173464852

IUPAC[5-[3-[5-(dioctadecylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]-ethylazanium
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1cnc(C2=C(O)C(=C3C=C/C(=[NH+]\CC)S3)C2=O)cn1
InChIInChI=1S/C50H84N4O2S/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-54(40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2)45-42-52-43(41-53-45)47-49(55)48(50(47)56)44-37-38-46(57-44)51-6-3/h37-38,41-42,55H,4-36,39-40H2,1-3H3/p+1/b48-44?,51-46+
InChIKeyNHVPCNWDBFIVJO-VVVHECLFSA-O
MW806.32 g/mol
LogP13.71
Rot. Bonds37

About [5-[3-[5-(dioctadecylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]-ethylazanium

[5-[3-[5-(dioctadecylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]-ethylazanium (PubChem CID 173464852) has the molecular formula C50H85N4O2S+ and a molecular weight of 806.32 g/mol. Its IUPAC name is [5-[3-[5-(dioctadecylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]-ethylazanium.

Molecular Properties

Compound Name[5-[3-[5-(dioctadecylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]-ethylazanium
PubChem CID173464852
Molecular FormulaC50H85N4O2S+
Molecular Weight806.32 g/mol
Exact Mass805.64
IUPAC Name[5-[3-[5-(dioctadecylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]-ethylazanium
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1cnc(C2=C(O)C(=C3C=C/C(=[NH+]\CC)S3)C2=O)cn1
InChIInChI=1S/C50H84N4O2S/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-54(40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2)45-42-52-43(41-53-45)47-49(55)48(50(47)56)44-37-38-46(57-44)51-6-3/h37-38,41-42,55H,4-36,39-40H2,1-3H3/p+1/b48-44?,51-46+
InChIKeyNHVPCNWDBFIVJO-VVVHECLFSA-O
XLogP13.71
TPSA80.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.32
LogP ≤ 513.71
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of [5-[3-[5-(dioctadecylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]-ethylazanium?
The IUPAC name of [5-[3-[5-(dioctadecylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]-ethylazanium (CID 173464852) is [5-[3-[5-(dioctadecylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]-ethylazanium.
What is the SMILES notation for [5-[3-[5-(dioctadecylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]-ethylazanium?
The canonical SMILES for [5-[3-[5-(dioctadecylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]-ethylazanium is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1cnc(C2=C(O)C(=C3C=C/C(=[NH+]\CC)S3)C2=O)cn1.
What is the InChIKey of [5-[3-[5-(dioctadecylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]-ethylazanium?
The InChIKey is NHVPCNWDBFIVJO-VVVHECLFSA-O. The full InChI is InChI=1S/C50H84N4O2S/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-54(40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2)45-42-52-43(41-53-45)47-49(55)48(50(47)56)44-37-38-46(57-44)51-6-3/h37-38,41-42,55H,4-36,39-40H2,1-3H3/p+1/b48-44?,51-46+.
What are the key properties of [5-[3-[5-(dioctadecylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]-ethylazanium?
[5-[3-[5-(dioctadecylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]-ethylazanium has a molecular weight of 806.32 g/mol, XLogP of 13.71, 37 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[5-(dioctadecylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]-ethylazanium is sourced from PubChem (CID 173464852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).