4-[ethyl-[4-[[1-(2-ethylhexyl)-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoic acid

C30H35N5O6S — CID 135961721

IUPAC4-[ethyl-[4-[[1-(2-ethylhexyl)-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoic acid
SMILES[C-]#[N+]c1c(C)c(/N=N/c2ccc(S(=O)(=O)N(CC)c3ccc(C(=O)O)cc3)cc2)c(=O)n(CC(CC)CCCC)c1O
InChIInChI=1S/C30H35N5O6S/c1-6-9-10-21(7-2)19-34-28(36)26(31-5)20(4)27(29(34)37)33-32-23-13-17-25(18-14-23)42(40,41)35(8-3)24-15-11-22(12-16-24)30(38)39/h11-18,21,36H,6-10,19H2,1-4H3,(H,38,39)/b33-32+
InChIKeyNGRVESKZLUYEHM-ULIFNZDWSA-N
MW593.71 g/mol
LogP6.96
Rot. Bonds13

About 4-[ethyl-[4-[[1-(2-ethylhexyl)-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoic acid

4-[ethyl-[4-[[1-(2-ethylhexyl)-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoic acid (PubChem CID 135961721) has the molecular formula C30H35N5O6S and a molecular weight of 593.71 g/mol. Its IUPAC name is 4-[ethyl-[4-[[1-(2-ethylhexyl)-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[ethyl-[4-[[1-(2-ethylhexyl)-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoic acid
PubChem CID135961721
Molecular FormulaC30H35N5O6S
Molecular Weight593.71 g/mol
Exact Mass593.23
IUPAC Name4-[ethyl-[4-[[1-(2-ethylhexyl)-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoic acid
SMILES[C-]#[N+]c1c(C)c(/N=N/c2ccc(S(=O)(=O)N(CC)c3ccc(C(=O)O)cc3)cc2)c(=O)n(CC(CC)CCCC)c1O
InChIInChI=1S/C30H35N5O6S/c1-6-9-10-21(7-2)19-34-28(36)26(31-5)20(4)27(29(34)37)33-32-23-13-17-25(18-14-23)42(40,41)35(8-3)24-15-11-22(12-16-24)30(38)39/h11-18,21,36H,6-10,19H2,1-4H3,(H,38,39)/b33-32+
InChIKeyNGRVESKZLUYEHM-ULIFNZDWSA-N
XLogP6.96
TPSA145.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.71
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-[4-[[1-(2-ethylhexyl)-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 4-[ethyl-[4-[[1-(2-ethylhexyl)-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoic acid (CID 135961721) is 4-[ethyl-[4-[[1-(2-ethylhexyl)-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[ethyl-[4-[[1-(2-ethylhexyl)-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 4-[ethyl-[4-[[1-(2-ethylhexyl)-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoic acid is [C-]#[N+]c1c(C)c(/N=N/c2ccc(S(=O)(=O)N(CC)c3ccc(C(=O)O)cc3)cc2)c(=O)n(CC(CC)CCCC)c1O.
What is the InChIKey of 4-[ethyl-[4-[[1-(2-ethylhexyl)-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoic acid?
The InChIKey is NGRVESKZLUYEHM-ULIFNZDWSA-N. The full InChI is InChI=1S/C30H35N5O6S/c1-6-9-10-21(7-2)19-34-28(36)26(31-5)20(4)27(29(34)37)33-32-23-13-17-25(18-14-23)42(40,41)35(8-3)24-15-11-22(12-16-24)30(38)39/h11-18,21,36H,6-10,19H2,1-4H3,(H,38,39)/b33-32+.
What are the key properties of 4-[ethyl-[4-[[1-(2-ethylhexyl)-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoic acid?
4-[ethyl-[4-[[1-(2-ethylhexyl)-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoic acid has a molecular weight of 593.71 g/mol, XLogP of 6.96, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-[4-[[1-(2-ethylhexyl)-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 135961721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).