(4Z)-2-[5-(dioctylamino)pyrazin-2-yl]-4-[5-[dodecyl(ethyl)azaniumylidene]-1,3-thiazol-2-ylidene]-3-oxocyclobuten-1-olate

C41H67N5O2S — CID 140592020

IUPAC(4Z)-2-[5-(dioctylamino)pyrazin-2-yl]-4-[5-[dodecyl(ethyl)azaniumylidene]-1,3-thiazol-2-ylidene]-3-oxocyclobuten-1-olate
SMILESCCCCCCCCCCCC/[N+](CC)=C1\C=N/C(=C2/C(=O)C(c3cnc(N(CCCCCCCC)CCCCCCCC)cn3)=C2[O-])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
InChIKeyCPJNDDFMOXSXTC-UHFFFAOYSA-N
MW694.09 g/mol
LogP10.04
Rot. Bonds28

About (4Z)-2-[5-(dioctylamino)pyrazin-2-yl]-4-[5-[dodecyl(ethyl)azaniumylidene]-1,3-thiazol-2-ylidene]-3-oxocyclobuten-1-olate

(4Z)-2-[5-(dioctylamino)pyrazin-2-yl]-4-[5-[dodecyl(ethyl)azaniumylidene]-1,3-thiazol-2-ylidene]-3-oxocyclobuten-1-olate (PubChem CID 140592020) has the molecular formula C41H67N5O2S and a molecular weight of 694.09 g/mol. Its IUPAC name is (4Z)-2-[5-(dioctylamino)pyrazin-2-yl]-4-[5-[dodecyl(ethyl)azaniumylidene]-1,3-thiazol-2-ylidene]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4Z)-2-[5-(dioctylamino)pyrazin-2-yl]-4-[5-[dodecyl(ethyl)azaniumylidene]-1,3-thiazol-2-ylidene]-3-oxocyclobuten-1-olate
PubChem CID140592020
Molecular FormulaC41H67N5O2S
Molecular Weight694.09 g/mol
Exact Mass693.50
IUPAC Name(4Z)-2-[5-(dioctylamino)pyrazin-2-yl]-4-[5-[dodecyl(ethyl)azaniumylidene]-1,3-thiazol-2-ylidene]-3-oxocyclobuten-1-olate
SMILESCCCCCCCCCCCC/[N+](CC)=C1\C=N/C(=C2/C(=O)C(c3cnc(N(CCCCCCCC)CCCCCCCC)cn3)=C2[O-])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
InChIKeyCPJNDDFMOXSXTC-UHFFFAOYSA-N
XLogP10.04
TPSA84.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.09
LogP ≤ 510.04
H-Bond Donors ≤ 50
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 (4Z)-2-[5-(dioctylamino)pyrazin-2-yl]-4-[5-[dodecyl(ethyl)azaniumylidene]-1,3-thiazol-2-ylidene]-3-oxocyclobuten-1-olate?
The IUPAC name of (4Z)-2-[5-(dioctylamino)pyrazin-2-yl]-4-[5-[dodecyl(ethyl)azaniumylidene]-1,3-thiazol-2-ylidene]-3-oxocyclobuten-1-olate (CID 140592020) is (4Z)-2-[5-(dioctylamino)pyrazin-2-yl]-4-[5-[dodecyl(ethyl)azaniumylidene]-1,3-thiazol-2-ylidene]-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4Z)-2-[5-(dioctylamino)pyrazin-2-yl]-4-[5-[dodecyl(ethyl)azaniumylidene]-1,3-thiazol-2-ylidene]-3-oxocyclobuten-1-olate?
The canonical SMILES for (4Z)-2-[5-(dioctylamino)pyrazin-2-yl]-4-[5-[dodecyl(ethyl)azaniumylidene]-1,3-thiazol-2-ylidene]-3-oxocyclobuten-1-olate is CCCCCCCCCCCC/[N+](CC)=C1\C=N/C(=C2/C(=O)C(c3cnc(N(CCCCCCCC)CCCCCCCC)cn3)=C2[O-])S1.
What is the InChIKey of (4Z)-2-[5-(dioctylamino)pyrazin-2-yl]-4-[5-[dodecyl(ethyl)azaniumylidene]-1,3-thiazol-2-ylidene]-3-oxocyclobuten-1-olate?
The InChIKey is CPJNDDFMOXSXTC-UHFFFAOYSA-N. 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.
What are the key properties of (4Z)-2-[5-(dioctylamino)pyrazin-2-yl]-4-[5-[dodecyl(ethyl)azaniumylidene]-1,3-thiazol-2-ylidene]-3-oxocyclobuten-1-olate?
(4Z)-2-[5-(dioctylamino)pyrazin-2-yl]-4-[5-[dodecyl(ethyl)azaniumylidene]-1,3-thiazol-2-ylidene]-3-oxocyclobuten-1-olate has a molecular weight of 694.09 g/mol, XLogP of 10.04, 28 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-[5-(dioctylamino)pyrazin-2-yl]-4-[5-[dodecyl(ethyl)azaniumylidene]-1,3-thiazol-2-ylidene]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 140592020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).