2-[[5-cyano-6-(2-hydroxyethylamino)-2-[2-(2-hydroxyethylsulfinyl)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-5-(6,8-disulfinobenzo[e]benzotriazol-2-yl)benzenesulfonic acid

C29H29N9O10S4 — CID 143390756

IUPAC2-[[5-cyano-6-(2-hydroxyethylamino)-2-[2-(2-hydroxyethylsulfinyl)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-5-(6,8-disulfinobenzo[e]benzotriazol-2-yl)benzenesulfonic acid
SMILESCc1c(C#N)c(NCCO)nc(NCCS(=O)CCO)c1/N=N/c1ccc(-n2nc3ccc4c(S(=O)O)cc(S(=O)O)cc4c3n2)cc1S(=O)(=O)O
InChIInChI=1S/C29H29N9O10S4/c1-16-21(15-30)28(31-6-8-39)33-29(32-7-10-49(41)11-9-40)26(16)35-34-22-4-2-17(12-25(22)52(46,47)48)38-36-23-5-3-19-20(27(23)37-38)13-18(50(42)43)14-24(19)51(44)45/h2-5,12-14,39-40H,6-11H2,1H3,(H,42,43)(H,44,45)(H2,31,32,33)(H,46,47,48)/b35-34+
InChIKeyZJECPXAZBMZVOU-XAHDOWKMSA-N
MW791.87 g/mol
LogP2.53
Rot. Bonds15

About 2-[[5-cyano-6-(2-hydroxyethylamino)-2-[2-(2-hydroxyethylsulfinyl)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-5-(6,8-disulfinobenzo[e]benzotriazol-2-yl)benzenesulfonic acid

2-[[5-cyano-6-(2-hydroxyethylamino)-2-[2-(2-hydroxyethylsulfinyl)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-5-(6,8-disulfinobenzo[e]benzotriazol-2-yl)benzenesulfonic acid (PubChem CID 143390756) has the molecular formula C29H29N9O10S4 and a molecular weight of 791.87 g/mol. Its IUPAC name is 2-[[5-cyano-6-(2-hydroxyethylamino)-2-[2-(2-hydroxyethylsulfinyl)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-5-(6,8-disulfinobenzo[e]benzotriazol-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2-[[5-cyano-6-(2-hydroxyethylamino)-2-[2-(2-hydroxyethylsulfinyl)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-5-(6,8-disulfinobenzo[e]benzotriazol-2-yl)benzenesulfonic acid
PubChem CID143390756
Molecular FormulaC29H29N9O10S4
Molecular Weight791.87 g/mol
Exact Mass791.09
IUPAC Name2-[[5-cyano-6-(2-hydroxyethylamino)-2-[2-(2-hydroxyethylsulfinyl)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-5-(6,8-disulfinobenzo[e]benzotriazol-2-yl)benzenesulfonic acid
SMILESCc1c(C#N)c(NCCO)nc(NCCS(=O)CCO)c1/N=N/c1ccc(-n2nc3ccc4c(S(=O)O)cc(S(=O)O)cc4c3n2)cc1S(=O)(=O)O
InChIInChI=1S/C29H29N9O10S4/c1-16-21(15-30)28(31-6-8-39)33-29(32-7-10-49(41)11-9-40)26(16)35-34-22-4-2-17(12-25(22)52(46,47)48)38-36-23-5-3-19-20(27(23)37-38)13-18(50(42)43)14-24(19)51(44)45/h2-5,12-14,39-40H,6-11H2,1H3,(H,42,43)(H,44,45)(H2,31,32,33)(H,46,47,48)/b35-34+
InChIKeyZJECPXAZBMZVOU-XAHDOWKMSA-N
XLogP2.53
TPSA302.67 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.87
LogP ≤ 52.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-6-(2-hydroxyethylamino)-2-[2-(2-hydroxyethylsulfinyl)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-5-(6,8-disulfinobenzo[e]benzotriazol-2-yl)benzenesulfonic acid?
The IUPAC name of 2-[[5-cyano-6-(2-hydroxyethylamino)-2-[2-(2-hydroxyethylsulfinyl)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-5-(6,8-disulfinobenzo[e]benzotriazol-2-yl)benzenesulfonic acid (CID 143390756) is 2-[[5-cyano-6-(2-hydroxyethylamino)-2-[2-(2-hydroxyethylsulfinyl)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-5-(6,8-disulfinobenzo[e]benzotriazol-2-yl)benzenesulfonic acid.
What is the SMILES notation for 2-[[5-cyano-6-(2-hydroxyethylamino)-2-[2-(2-hydroxyethylsulfinyl)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-5-(6,8-disulfinobenzo[e]benzotriazol-2-yl)benzenesulfonic acid?
The canonical SMILES for 2-[[5-cyano-6-(2-hydroxyethylamino)-2-[2-(2-hydroxyethylsulfinyl)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-5-(6,8-disulfinobenzo[e]benzotriazol-2-yl)benzenesulfonic acid is Cc1c(C#N)c(NCCO)nc(NCCS(=O)CCO)c1/N=N/c1ccc(-n2nc3ccc4c(S(=O)O)cc(S(=O)O)cc4c3n2)cc1S(=O)(=O)O.
What is the InChIKey of 2-[[5-cyano-6-(2-hydroxyethylamino)-2-[2-(2-hydroxyethylsulfinyl)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-5-(6,8-disulfinobenzo[e]benzotriazol-2-yl)benzenesulfonic acid?
The InChIKey is ZJECPXAZBMZVOU-XAHDOWKMSA-N. The full InChI is InChI=1S/C29H29N9O10S4/c1-16-21(15-30)28(31-6-8-39)33-29(32-7-10-49(41)11-9-40)26(16)35-34-22-4-2-17(12-25(22)52(46,47)48)38-36-23-5-3-19-20(27(23)37-38)13-18(50(42)43)14-24(19)51(44)45/h2-5,12-14,39-40H,6-11H2,1H3,(H,42,43)(H,44,45)(H2,31,32,33)(H,46,47,48)/b35-34+.
What are the key properties of 2-[[5-cyano-6-(2-hydroxyethylamino)-2-[2-(2-hydroxyethylsulfinyl)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-5-(6,8-disulfinobenzo[e]benzotriazol-2-yl)benzenesulfonic acid?
2-[[5-cyano-6-(2-hydroxyethylamino)-2-[2-(2-hydroxyethylsulfinyl)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-5-(6,8-disulfinobenzo[e]benzotriazol-2-yl)benzenesulfonic acid has a molecular weight of 791.87 g/mol, XLogP of 2.53, 15 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-6-(2-hydroxyethylamino)-2-[2-(2-hydroxyethylsulfinyl)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-5-(6,8-disulfinobenzo[e]benzotriazol-2-yl)benzenesulfonic acid is sourced from PubChem (CID 143390756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).