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

C44H74N5O3+ — CID 173464853

IUPAC[5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-4-methyl-1,3-oxazol-2-ylidene]-dioctylazanium
SMILESCCCCCCCCN(CCCCCCCC)c1cnc(C2=C(O)C(=C3OC(=[N+](CCCCCCCC)CCCCCCCC)N=C3C)C2=O)cn1
InChIInChI=1S/C44H73N5O3/c1-6-10-14-18-22-26-30-48(31-27-23-19-15-11-7-2)38-35-45-37(34-46-38)39-41(50)40(42(39)51)43-36(5)47-44(52-43)49(32-28-24-20-16-12-8-3)33-29-25-21-17-13-9-4/h34-35H,6-33H2,1-5H3/p+1
InChIKeyYJMBIEDIFDIEFT-UHFFFAOYSA-O
MW721.11 g/mol
LogP11.69
Rot. Bonds30

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

[5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-4-methyl-1,3-oxazol-2-ylidene]-dioctylazanium (PubChem CID 173464853) has the molecular formula C44H74N5O3+ and a molecular weight of 721.11 g/mol. Its IUPAC name is [5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-4-methyl-1,3-oxazol-2-ylidene]-dioctylazanium.

Molecular Properties

Compound Name[5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-4-methyl-1,3-oxazol-2-ylidene]-dioctylazanium
PubChem CID173464853
Molecular FormulaC44H74N5O3+
Molecular Weight721.11 g/mol
Exact Mass720.58
IUPAC Name[5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-4-methyl-1,3-oxazol-2-ylidene]-dioctylazanium
SMILESCCCCCCCCN(CCCCCCCC)c1cnc(C2=C(O)C(=C3OC(=[N+](CCCCCCCC)CCCCCCCC)N=C3C)C2=O)cn1
InChIInChI=1S/C44H73N5O3/c1-6-10-14-18-22-26-30-48(31-27-23-19-15-11-7-2)38-35-45-37(34-46-38)39-41(50)40(42(39)51)43-36(5)47-44(52-43)49(32-28-24-20-16-12-8-3)33-29-25-21-17-13-9-4/h34-35H,6-33H2,1-5H3/p+1
InChIKeyYJMBIEDIFDIEFT-UHFFFAOYSA-O
XLogP11.69
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.11
LogP ≤ 511.69
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]-4-methyl-1,3-oxazol-2-ylidene]-dioctylazanium?
The IUPAC name of [5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-4-methyl-1,3-oxazol-2-ylidene]-dioctylazanium (CID 173464853) is [5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-4-methyl-1,3-oxazol-2-ylidene]-dioctylazanium.
What is the SMILES notation for [5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-4-methyl-1,3-oxazol-2-ylidene]-dioctylazanium?
The canonical SMILES for [5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-4-methyl-1,3-oxazol-2-ylidene]-dioctylazanium is CCCCCCCCN(CCCCCCCC)c1cnc(C2=C(O)C(=C3OC(=[N+](CCCCCCCC)CCCCCCCC)N=C3C)C2=O)cn1.
What is the InChIKey of [5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-4-methyl-1,3-oxazol-2-ylidene]-dioctylazanium?
The InChIKey is YJMBIEDIFDIEFT-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H73N5O3/c1-6-10-14-18-22-26-30-48(31-27-23-19-15-11-7-2)38-35-45-37(34-46-38)39-41(50)40(42(39)51)43-36(5)47-44(52-43)49(32-28-24-20-16-12-8-3)33-29-25-21-17-13-9-4/h34-35H,6-33H2,1-5H3/p+1.
What are the key properties of [5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-4-methyl-1,3-oxazol-2-ylidene]-dioctylazanium?
[5-[3-[5-(dioctylamino)pyrazin-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-4-methyl-1,3-oxazol-2-ylidene]-dioctylazanium has a molecular weight of 721.11 g/mol, XLogP of 11.69, 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]-4-methyl-1,3-oxazol-2-ylidene]-dioctylazanium is sourced from PubChem (CID 173464853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).