(4E)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(2-dioctylazaniumylidene-4-methyl-1,3-oxazol-5-ylidene)-3-oxocyclobuten-1-olate

C44H73N5O3 — CID 140591916

IUPAC(4E)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(2-dioctylazaniumylidene-4-methyl-1,3-oxazol-5-ylidene)-3-oxocyclobuten-1-olate
SMILESCCCCCCCCN(CCCCCCCC)c1cnc(C2=C([O-])/C(=C3\OC(=[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
InChIKeyYJMBIEDIFDIEFT-UHFFFAOYSA-N
MW720.10 g/mol
LogP10.49
Rot. Bonds30

About (4E)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(2-dioctylazaniumylidene-4-methyl-1,3-oxazol-5-ylidene)-3-oxocyclobuten-1-olate

(4E)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(2-dioctylazaniumylidene-4-methyl-1,3-oxazol-5-ylidene)-3-oxocyclobuten-1-olate (PubChem CID 140591916) has the molecular formula C44H73N5O3 and a molecular weight of 720.10 g/mol. Its IUPAC name is (4E)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(2-dioctylazaniumylidene-4-methyl-1,3-oxazol-5-ylidene)-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4E)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(2-dioctylazaniumylidene-4-methyl-1,3-oxazol-5-ylidene)-3-oxocyclobuten-1-olate
PubChem CID140591916
Molecular FormulaC44H73N5O3
Molecular Weight720.10 g/mol
Exact Mass719.57
IUPAC Name(4E)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(2-dioctylazaniumylidene-4-methyl-1,3-oxazol-5-ylidene)-3-oxocyclobuten-1-olate
SMILESCCCCCCCCN(CCCCCCCC)c1cnc(C2=C([O-])/C(=C3\OC(=[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
InChIKeyYJMBIEDIFDIEFT-UHFFFAOYSA-N
XLogP10.49
TPSA93.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.10
LogP ≤ 510.49
H-Bond Donors ≤ 50
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 (4E)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(2-dioctylazaniumylidene-4-methyl-1,3-oxazol-5-ylidene)-3-oxocyclobuten-1-olate?
The IUPAC name of (4E)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(2-dioctylazaniumylidene-4-methyl-1,3-oxazol-5-ylidene)-3-oxocyclobuten-1-olate (CID 140591916) is (4E)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(2-dioctylazaniumylidene-4-methyl-1,3-oxazol-5-ylidene)-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4E)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(2-dioctylazaniumylidene-4-methyl-1,3-oxazol-5-ylidene)-3-oxocyclobuten-1-olate?
The canonical SMILES for (4E)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(2-dioctylazaniumylidene-4-methyl-1,3-oxazol-5-ylidene)-3-oxocyclobuten-1-olate is CCCCCCCCN(CCCCCCCC)c1cnc(C2=C([O-])/C(=C3\OC(=[N+](CCCCCCCC)CCCCCCCC)N=C3C)C2=O)cn1.
What is the InChIKey of (4E)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(2-dioctylazaniumylidene-4-methyl-1,3-oxazol-5-ylidene)-3-oxocyclobuten-1-olate?
The InChIKey is YJMBIEDIFDIEFT-UHFFFAOYSA-N. 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.
What are the key properties of (4E)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(2-dioctylazaniumylidene-4-methyl-1,3-oxazol-5-ylidene)-3-oxocyclobuten-1-olate?
(4E)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(2-dioctylazaniumylidene-4-methyl-1,3-oxazol-5-ylidene)-3-oxocyclobuten-1-olate has a molecular weight of 720.10 g/mol, XLogP of 10.49, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(2-dioctylazaniumylidene-4-methyl-1,3-oxazol-5-ylidene)-3-oxocyclobuten-1-olate is sourced from PubChem (CID 140591916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).