N-[5-[[4-[bis(2-ethylhexyl)sulfinamoyl]phenyl]diazenyl]-3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]-N,2,2-trimethylbut-3-enamide

C36H54N6O4S — CID 137128861

IUPACN-[5-[[4-[bis(2-ethylhexyl)sulfinamoyl]phenyl]diazenyl]-3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]-N,2,2-trimethylbut-3-enamide
SMILESC=CC(C)(C)C(=O)N(C)n1c(O)c(C#N)c(C)c(/N=N/c2ccc(S(=O)N(CC(CC)CCCC)CC(CC)CCCC)cc2)c1=O
InChIInChI=1S/C36H54N6O4S/c1-10-15-17-27(12-3)24-41(25-28(13-4)18-16-11-2)47(46)30-21-19-29(20-22-30)38-39-32-26(6)31(23-37)33(43)42(34(32)44)40(9)35(45)36(7,8)14-5/h14,19-22,27-28,43H,5,10-13,15-18,24-25H2,1-4,6-9H3/b39-38+
InChIKeyKQEACDDYSBFUGV-YMZYAJTMSA-N
MW666.93 g/mol
LogP8.21
Rot. Bonds19

About N-[5-[[4-[bis(2-ethylhexyl)sulfinamoyl]phenyl]diazenyl]-3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]-N,2,2-trimethylbut-3-enamide

N-[5-[[4-[bis(2-ethylhexyl)sulfinamoyl]phenyl]diazenyl]-3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]-N,2,2-trimethylbut-3-enamide (PubChem CID 137128861) has the molecular formula C36H54N6O4S and a molecular weight of 666.93 g/mol. Its IUPAC name is N-[5-[[4-[bis(2-ethylhexyl)sulfinamoyl]phenyl]diazenyl]-3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]-N,2,2-trimethylbut-3-enamide.

Molecular Properties

Compound NameN-[5-[[4-[bis(2-ethylhexyl)sulfinamoyl]phenyl]diazenyl]-3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]-N,2,2-trimethylbut-3-enamide
PubChem CID137128861
Molecular FormulaC36H54N6O4S
Molecular Weight666.93 g/mol
Exact Mass666.39
IUPAC NameN-[5-[[4-[bis(2-ethylhexyl)sulfinamoyl]phenyl]diazenyl]-3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]-N,2,2-trimethylbut-3-enamide
SMILESC=CC(C)(C)C(=O)N(C)n1c(O)c(C#N)c(C)c(/N=N/c2ccc(S(=O)N(CC(CC)CCCC)CC(CC)CCCC)cc2)c1=O
InChIInChI=1S/C36H54N6O4S/c1-10-15-17-27(12-3)24-41(25-28(13-4)18-16-11-2)47(46)30-21-19-29(20-22-30)38-39-32-26(6)31(23-37)33(43)42(34(32)44)40(9)35(45)36(7,8)14-5/h14,19-22,27-28,43H,5,10-13,15-18,24-25H2,1-4,6-9H3/b39-38+
InChIKeyKQEACDDYSBFUGV-YMZYAJTMSA-N
XLogP8.21
TPSA131.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.93
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[bis(2-ethylhexyl)sulfinamoyl]phenyl]diazenyl]-3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]-N,2,2-trimethylbut-3-enamide?
The IUPAC name of N-[5-[[4-[bis(2-ethylhexyl)sulfinamoyl]phenyl]diazenyl]-3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]-N,2,2-trimethylbut-3-enamide (CID 137128861) is N-[5-[[4-[bis(2-ethylhexyl)sulfinamoyl]phenyl]diazenyl]-3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]-N,2,2-trimethylbut-3-enamide.
What is the SMILES notation for N-[5-[[4-[bis(2-ethylhexyl)sulfinamoyl]phenyl]diazenyl]-3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]-N,2,2-trimethylbut-3-enamide?
The canonical SMILES for N-[5-[[4-[bis(2-ethylhexyl)sulfinamoyl]phenyl]diazenyl]-3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]-N,2,2-trimethylbut-3-enamide is C=CC(C)(C)C(=O)N(C)n1c(O)c(C#N)c(C)c(/N=N/c2ccc(S(=O)N(CC(CC)CCCC)CC(CC)CCCC)cc2)c1=O.
What is the InChIKey of N-[5-[[4-[bis(2-ethylhexyl)sulfinamoyl]phenyl]diazenyl]-3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]-N,2,2-trimethylbut-3-enamide?
The InChIKey is KQEACDDYSBFUGV-YMZYAJTMSA-N. The full InChI is InChI=1S/C36H54N6O4S/c1-10-15-17-27(12-3)24-41(25-28(13-4)18-16-11-2)47(46)30-21-19-29(20-22-30)38-39-32-26(6)31(23-37)33(43)42(34(32)44)40(9)35(45)36(7,8)14-5/h14,19-22,27-28,43H,5,10-13,15-18,24-25H2,1-4,6-9H3/b39-38+.
What are the key properties of N-[5-[[4-[bis(2-ethylhexyl)sulfinamoyl]phenyl]diazenyl]-3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]-N,2,2-trimethylbut-3-enamide?
N-[5-[[4-[bis(2-ethylhexyl)sulfinamoyl]phenyl]diazenyl]-3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]-N,2,2-trimethylbut-3-enamide has a molecular weight of 666.93 g/mol, XLogP of 8.21, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[bis(2-ethylhexyl)sulfinamoyl]phenyl]diazenyl]-3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]-N,2,2-trimethylbut-3-enamide is sourced from PubChem (CID 137128861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).