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

C41H68N5O2S+ — CID 159943587

IUPAC[2-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-1,3-thiazol-5-ylidene]-dodecyl-ethylazanium
SMILESCCCCCCCCCCCC/[N+](CC)=C1\C=NC(=C2C(=O)C(c3cnc(N(CCCCCCCC)CCCCCCCC)cn3)=C2O)S1
InChIInChI=1S/C41H67N5O2S/c1-5-9-12-15-18-19-20-21-24-25-28-45(8-4)36-33-44-41(49-36)38-39(47)37(40(38)48)34-31-43-35(32-42-34)46(29-26-22-16-13-10-6-2)30-27-23-17-14-11-7-3/h31-33H,5-30H2,1-4H3/p+1
InChIKeyCPJNDDFMOXSXTC-UHFFFAOYSA-O
MW695.10 g/mol
LogP11.24
Rot. Bonds28

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

[2-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-1,3-thiazol-5-ylidene]-dodecyl-ethylazanium (PubChem CID 159943587) has the molecular formula C41H68N5O2S+ and a molecular weight of 695.10 g/mol. Its IUPAC name is [2-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-1,3-thiazol-5-ylidene]-dodecyl-ethylazanium.

Molecular Properties

Compound Name[2-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-1,3-thiazol-5-ylidene]-dodecyl-ethylazanium
PubChem CID159943587
Molecular FormulaC41H68N5O2S+
Molecular Weight695.10 g/mol
Exact Mass694.51
IUPAC Name[2-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-1,3-thiazol-5-ylidene]-dodecyl-ethylazanium
SMILESCCCCCCCCCCCC/[N+](CC)=C1\C=NC(=C2C(=O)C(c3cnc(N(CCCCCCCC)CCCCCCCC)cn3)=C2O)S1
InChIInChI=1S/C41H67N5O2S/c1-5-9-12-15-18-19-20-21-24-25-28-45(8-4)36-33-44-41(49-36)38-39(47)37(40(38)48)34-31-43-35(32-42-34)46(29-26-22-16-13-10-6-2)30-27-23-17-14-11-7-3/h31-33H,5-30H2,1-4H3/p+1
InChIKeyCPJNDDFMOXSXTC-UHFFFAOYSA-O
XLogP11.24
TPSA81.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.10
LogP ≤ 511.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [2-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-1,3-thiazol-5-ylidene]-dodecyl-ethylazanium?
The IUPAC name of [2-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-1,3-thiazol-5-ylidene]-dodecyl-ethylazanium (CID 159943587) is [2-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-1,3-thiazol-5-ylidene]-dodecyl-ethylazanium.
What is the SMILES notation for [2-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-1,3-thiazol-5-ylidene]-dodecyl-ethylazanium?
The canonical SMILES for [2-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-1,3-thiazol-5-ylidene]-dodecyl-ethylazanium is CCCCCCCCCCCC/[N+](CC)=C1\C=NC(=C2C(=O)C(c3cnc(N(CCCCCCCC)CCCCCCCC)cn3)=C2O)S1.
What is the InChIKey of [2-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-1,3-thiazol-5-ylidene]-dodecyl-ethylazanium?
The InChIKey is CPJNDDFMOXSXTC-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H67N5O2S/c1-5-9-12-15-18-19-20-21-24-25-28-45(8-4)36-33-44-41(49-36)38-39(47)37(40(38)48)34-31-43-35(32-42-34)46(29-26-22-16-13-10-6-2)30-27-23-17-14-11-7-3/h31-33H,5-30H2,1-4H3/p+1.
What are the key properties of [2-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-1,3-thiazol-5-ylidene]-dodecyl-ethylazanium?
[2-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-1,3-thiazol-5-ylidene]-dodecyl-ethylazanium has a molecular weight of 695.10 g/mol, XLogP of 11.24, 28 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-1,3-thiazol-5-ylidene]-dodecyl-ethylazanium is sourced from PubChem (CID 159943587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).