5-(dioctylamino)-2-[3-[5-(N-hexadecylanilino)-1,3,4-thiadiazol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]pyridin-3-one

C49H75N5O3S — CID 137047504

IUPAC5-(dioctylamino)-2-[3-[5-(N-hexadecylanilino)-1,3,4-thiadiazol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]pyridin-3-one
SMILESCCCCCCCCCCCCCCCCN(c1ccccc1)c1nnc(C2=C(O)C(=C3N=CC(N(CCCCCCCC)CCCCCCCC)=CC3=O)C2=O)s1
InChIInChI=1S/C49H75N5O3S/c1-4-7-10-13-16-17-18-19-20-21-22-23-26-32-37-54(40-33-28-27-29-34-40)49-52-51-48(58-49)44-46(56)43(47(44)57)45-42(55)38-41(39-50-45)53(35-30-24-14-11-8-5-2)36-31-25-15-12-9-6-3/h27-29,33-34,38-39,56H,4-26,30-32,35-37H2,1-3H3
InChIKeyAHIHDJKNSPGRCU-UHFFFAOYSA-N
MW814.24 g/mol
LogP13.82
Rot. Bonds33

About 5-(dioctylamino)-2-[3-[5-(N-hexadecylanilino)-1,3,4-thiadiazol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]pyridin-3-one

5-(dioctylamino)-2-[3-[5-(N-hexadecylanilino)-1,3,4-thiadiazol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]pyridin-3-one (PubChem CID 137047504) has the molecular formula C49H75N5O3S and a molecular weight of 814.24 g/mol. Its IUPAC name is 5-(dioctylamino)-2-[3-[5-(N-hexadecylanilino)-1,3,4-thiadiazol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]pyridin-3-one.

Molecular Properties

Compound Name5-(dioctylamino)-2-[3-[5-(N-hexadecylanilino)-1,3,4-thiadiazol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]pyridin-3-one
PubChem CID137047504
Molecular FormulaC49H75N5O3S
Molecular Weight814.24 g/mol
Exact Mass813.56
IUPAC Name5-(dioctylamino)-2-[3-[5-(N-hexadecylanilino)-1,3,4-thiadiazol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]pyridin-3-one
SMILESCCCCCCCCCCCCCCCCN(c1ccccc1)c1nnc(C2=C(O)C(=C3N=CC(N(CCCCCCCC)CCCCCCCC)=CC3=O)C2=O)s1
InChIInChI=1S/C49H75N5O3S/c1-4-7-10-13-16-17-18-19-20-21-22-23-26-32-37-54(40-33-28-27-29-34-40)49-52-51-48(58-49)44-46(56)43(47(44)57)45-42(55)38-41(39-50-45)53(35-30-24-14-11-8-5-2)36-31-25-15-12-9-6-3/h27-29,33-34,38-39,56H,4-26,30-32,35-37H2,1-3H3
InChIKeyAHIHDJKNSPGRCU-UHFFFAOYSA-N
XLogP13.82
TPSA98.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds33
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.24
LogP ≤ 513.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(dioctylamino)-2-[3-[5-(N-hexadecylanilino)-1,3,4-thiadiazol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]pyridin-3-one?
The IUPAC name of 5-(dioctylamino)-2-[3-[5-(N-hexadecylanilino)-1,3,4-thiadiazol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]pyridin-3-one (CID 137047504) is 5-(dioctylamino)-2-[3-[5-(N-hexadecylanilino)-1,3,4-thiadiazol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]pyridin-3-one.
What is the SMILES notation for 5-(dioctylamino)-2-[3-[5-(N-hexadecylanilino)-1,3,4-thiadiazol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]pyridin-3-one?
The canonical SMILES for 5-(dioctylamino)-2-[3-[5-(N-hexadecylanilino)-1,3,4-thiadiazol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]pyridin-3-one is CCCCCCCCCCCCCCCCN(c1ccccc1)c1nnc(C2=C(O)C(=C3N=CC(N(CCCCCCCC)CCCCCCCC)=CC3=O)C2=O)s1.
What is the InChIKey of 5-(dioctylamino)-2-[3-[5-(N-hexadecylanilino)-1,3,4-thiadiazol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]pyridin-3-one?
The InChIKey is AHIHDJKNSPGRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H75N5O3S/c1-4-7-10-13-16-17-18-19-20-21-22-23-26-32-37-54(40-33-28-27-29-34-40)49-52-51-48(58-49)44-46(56)43(47(44)57)45-42(55)38-41(39-50-45)53(35-30-24-14-11-8-5-2)36-31-25-15-12-9-6-3/h27-29,33-34,38-39,56H,4-26,30-32,35-37H2,1-3H3.
What are the key properties of 5-(dioctylamino)-2-[3-[5-(N-hexadecylanilino)-1,3,4-thiadiazol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]pyridin-3-one?
5-(dioctylamino)-2-[3-[5-(N-hexadecylanilino)-1,3,4-thiadiazol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]pyridin-3-one has a molecular weight of 814.24 g/mol, XLogP of 13.82, 33 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dioctylamino)-2-[3-[5-(N-hexadecylanilino)-1,3,4-thiadiazol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]pyridin-3-one is sourced from PubChem (CID 137047504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).