7-[[5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-6-(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]naphthalene-1,3,6-trisulfonic acid

C23H24N6O15S5 — CID 59847222

IUPAC7-[[5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-6-(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
SMILESC=CS(=O)(=O)CCNc1nc(NCCOS(=O)(=O)O)c(C#N)c(C)c1/N=N/c1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O
InChIInChI=1S/C23H24N6O15S5/c1-3-45(30,31)7-5-26-23-21(13(2)17(12-24)22(27-23)25-4-6-44-49(41,42)43)29-28-18-11-16-14(9-20(18)48(38,39)40)8-15(46(32,33)34)10-19(16)47(35,36)37/h3,8-11H,1,4-7H2,2H3,(H2,25,26,27)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)/b29-28+
InChIKeyZVMDTQROCNOUNN-ZQHSETAFSA-N
MW784.81 g/mol
LogP1.77
Rot. Bonds15

About 7-[[5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-6-(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]naphthalene-1,3,6-trisulfonic acid

7-[[5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-6-(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]naphthalene-1,3,6-trisulfonic acid (PubChem CID 59847222) has the molecular formula C23H24N6O15S5 and a molecular weight of 784.81 g/mol. Its IUPAC name is 7-[[5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-6-(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]naphthalene-1,3,6-trisulfonic acid.

Molecular Properties

Compound Name7-[[5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-6-(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
PubChem CID59847222
Molecular FormulaC23H24N6O15S5
Molecular Weight784.81 g/mol
Exact Mass783.99
IUPAC Name7-[[5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-6-(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
SMILESC=CS(=O)(=O)CCNc1nc(NCCOS(=O)(=O)O)c(C#N)c(C)c1/N=N/c1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O
InChIInChI=1S/C23H24N6O15S5/c1-3-45(30,31)7-5-26-23-21(13(2)17(12-24)22(27-23)25-4-6-44-49(41,42)43)29-28-18-11-16-14(9-20(18)48(38,39)40)8-15(46(32,33)34)10-19(16)47(35,36)37/h3,8-11H,1,4-7H2,2H3,(H2,25,26,27)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)/b29-28+
InChIKeyZVMDTQROCNOUNN-ZQHSETAFSA-N
XLogP1.77
TPSA346.31 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.81
LogP ≤ 51.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-6-(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]naphthalene-1,3,6-trisulfonic acid?
The IUPAC name of 7-[[5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-6-(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]naphthalene-1,3,6-trisulfonic acid (CID 59847222) is 7-[[5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-6-(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]naphthalene-1,3,6-trisulfonic acid.
What is the SMILES notation for 7-[[5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-6-(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]naphthalene-1,3,6-trisulfonic acid?
The canonical SMILES for 7-[[5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-6-(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]naphthalene-1,3,6-trisulfonic acid is C=CS(=O)(=O)CCNc1nc(NCCOS(=O)(=O)O)c(C#N)c(C)c1/N=N/c1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O.
What is the InChIKey of 7-[[5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-6-(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]naphthalene-1,3,6-trisulfonic acid?
The InChIKey is ZVMDTQROCNOUNN-ZQHSETAFSA-N. The full InChI is InChI=1S/C23H24N6O15S5/c1-3-45(30,31)7-5-26-23-21(13(2)17(12-24)22(27-23)25-4-6-44-49(41,42)43)29-28-18-11-16-14(9-20(18)48(38,39)40)8-15(46(32,33)34)10-19(16)47(35,36)37/h3,8-11H,1,4-7H2,2H3,(H2,25,26,27)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)/b29-28+.
What are the key properties of 7-[[5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-6-(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]naphthalene-1,3,6-trisulfonic acid?
7-[[5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-6-(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]naphthalene-1,3,6-trisulfonic acid has a molecular weight of 784.81 g/mol, XLogP of 1.77, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-6-(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]naphthalene-1,3,6-trisulfonic acid is sourced from PubChem (CID 59847222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).