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

C23H26N6O19S6 — CID 59847247

IUPAC7-[[5-cyano-4-methyl-2-(2-sulfooxyethylamino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
SMILESCc1c(C#N)c(NCCS(=O)(=O)CCOS(=O)(=O)O)nc(NCCOS(=O)(=O)O)c1/N=N/c1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O
InChIInChI=1S/C23H26N6O19S6/c1-13-17(12-24)22(26-3-6-49(30,31)7-5-48-54(44,45)46)27-23(25-2-4-47-53(41,42)43)21(13)29-28-18-11-16-14(9-20(18)52(38,39)40)8-15(50(32,33)34)10-19(16)51(35,36)37/h8-11H,2-7H2,1H3,(H2,25,26,27)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)/b29-28+
InChIKeyBRCSZOVRZZYGDO-ZQHSETAFSA-N
MW882.89 g/mol
LogP0.45
Rot. Bonds18

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

7-[[5-cyano-4-methyl-2-(2-sulfooxyethylamino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]naphthalene-1,3,6-trisulfonic acid (PubChem CID 59847247) has the molecular formula C23H26N6O19S6 and a molecular weight of 882.89 g/mol. Its IUPAC name is 7-[[5-cyano-4-methyl-2-(2-sulfooxyethylamino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]naphthalene-1,3,6-trisulfonic acid.

Molecular Properties

Compound Name7-[[5-cyano-4-methyl-2-(2-sulfooxyethylamino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
PubChem CID59847247
Molecular FormulaC23H26N6O19S6
Molecular Weight882.89 g/mol
Exact Mass881.96
IUPAC Name7-[[5-cyano-4-methyl-2-(2-sulfooxyethylamino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
SMILESCc1c(C#N)c(NCCS(=O)(=O)CCOS(=O)(=O)O)nc(NCCOS(=O)(=O)O)c1/N=N/c1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O
InChIInChI=1S/C23H26N6O19S6/c1-13-17(12-24)22(26-3-6-49(30,31)7-5-48-54(44,45)46)27-23(25-2-4-47-53(41,42)43)21(13)29-28-18-11-16-14(9-20(18)52(38,39)40)8-15(50(32,33)34)10-19(16)51(35,36)37/h8-11H,2-7H2,1H3,(H2,25,26,27)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)/b29-28+
InChIKeyBRCSZOVRZZYGDO-ZQHSETAFSA-N
XLogP0.45
TPSA409.91 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.89
LogP ≤ 50.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

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-4-methyl-2-(2-sulfooxyethylamino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]naphthalene-1,3,6-trisulfonic acid?
The IUPAC name of 7-[[5-cyano-4-methyl-2-(2-sulfooxyethylamino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]naphthalene-1,3,6-trisulfonic acid (CID 59847247) is 7-[[5-cyano-4-methyl-2-(2-sulfooxyethylamino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]naphthalene-1,3,6-trisulfonic acid.
What is the SMILES notation for 7-[[5-cyano-4-methyl-2-(2-sulfooxyethylamino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]naphthalene-1,3,6-trisulfonic acid?
The canonical SMILES for 7-[[5-cyano-4-methyl-2-(2-sulfooxyethylamino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]naphthalene-1,3,6-trisulfonic acid is Cc1c(C#N)c(NCCS(=O)(=O)CCOS(=O)(=O)O)nc(NCCOS(=O)(=O)O)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-4-methyl-2-(2-sulfooxyethylamino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]naphthalene-1,3,6-trisulfonic acid?
The InChIKey is BRCSZOVRZZYGDO-ZQHSETAFSA-N. The full InChI is InChI=1S/C23H26N6O19S6/c1-13-17(12-24)22(26-3-6-49(30,31)7-5-48-54(44,45)46)27-23(25-2-4-47-53(41,42)43)21(13)29-28-18-11-16-14(9-20(18)52(38,39)40)8-15(50(32,33)34)10-19(16)51(35,36)37/h8-11H,2-7H2,1H3,(H2,25,26,27)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)/b29-28+.
What are the key properties of 7-[[5-cyano-4-methyl-2-(2-sulfooxyethylamino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]naphthalene-1,3,6-trisulfonic acid?
7-[[5-cyano-4-methyl-2-(2-sulfooxyethylamino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]naphthalene-1,3,6-trisulfonic acid has a molecular weight of 882.89 g/mol, XLogP of 0.45, 18 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-cyano-4-methyl-2-(2-sulfooxyethylamino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]naphthalene-1,3,6-trisulfonic acid is sourced from PubChem (CID 59847247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).