2-[4-[[5-cyano-4-methyl-2-(2-sulfooxyethylamino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-3-sulfophenyl]benzo[e]benzotriazole-6,8-disulfonic acid

C29H29N9O19S6 — CID 59847323

IUPAC2-[4-[[5-cyano-4-methyl-2-(2-sulfooxyethylamino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-3-sulfophenyl]benzo[e]benzotriazole-6,8-disulfonic acid
SMILESCc1c(C#N)c(NCCS(=O)(=O)CCOS(=O)(=O)O)nc(NCCOS(=O)(=O)O)c1/N=N/c1ccc(-n2nc3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3n2)cc1S(=O)(=O)O
InChIInChI=1S/C29H29N9O19S6/c1-16-21(15-30)28(32-7-10-58(39,40)11-9-57-63(53,54)55)33-29(31-6-8-56-62(50,51)52)26(16)35-34-22-4-2-17(12-25(22)61(47,48)49)38-36-23-5-3-19-20(27(23)37-38)13-18(59(41,42)43)14-24(19)60(44,45)46/h2-5,12-14H,6-11H2,1H3,(H2,31,32,33)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)/b35-34+
InChIKeyGTQHKKLHHWVPAU-XAHDOWKMSA-N
MW1000.00 g/mol
LogP1.18
Rot. Bonds19

About 2-[4-[[5-cyano-4-methyl-2-(2-sulfooxyethylamino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-3-sulfophenyl]benzo[e]benzotriazole-6,8-disulfonic acid

2-[4-[[5-cyano-4-methyl-2-(2-sulfooxyethylamino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-3-sulfophenyl]benzo[e]benzotriazole-6,8-disulfonic acid (PubChem CID 59847323) has the molecular formula C29H29N9O19S6 and a molecular weight of 1000.00 g/mol. Its IUPAC name is 2-[4-[[5-cyano-4-methyl-2-(2-sulfooxyethylamino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-3-sulfophenyl]benzo[e]benzotriazole-6,8-disulfonic acid.

Molecular Properties

Compound Name2-[4-[[5-cyano-4-methyl-2-(2-sulfooxyethylamino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-3-sulfophenyl]benzo[e]benzotriazole-6,8-disulfonic acid
PubChem CID59847323
Molecular FormulaC29H29N9O19S6
Molecular Weight1000.00 g/mol
Exact Mass998.99
IUPAC Name2-[4-[[5-cyano-4-methyl-2-(2-sulfooxyethylamino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-3-sulfophenyl]benzo[e]benzotriazole-6,8-disulfonic acid
SMILESCc1c(C#N)c(NCCS(=O)(=O)CCOS(=O)(=O)O)nc(NCCOS(=O)(=O)O)c1/N=N/c1ccc(-n2nc3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3n2)cc1S(=O)(=O)O
InChIInChI=1S/C29H29N9O19S6/c1-16-21(15-30)28(32-7-10-58(39,40)11-9-57-63(53,54)55)33-29(31-6-8-56-62(50,51)52)26(16)35-34-22-4-2-17(12-25(22)61(47,48)49)38-36-23-5-3-19-20(27(23)37-38)13-18(59(41,42)43)14-24(19)60(44,45)46/h2-5,12-14H,6-11H2,1H3,(H2,31,32,33)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)/b35-34+
InChIKeyGTQHKKLHHWVPAU-XAHDOWKMSA-N
XLogP1.18
TPSA440.62 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.00
LogP ≤ 51.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

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 2-[4-[[5-cyano-4-methyl-2-(2-sulfooxyethylamino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-3-sulfophenyl]benzo[e]benzotriazole-6,8-disulfonic acid?
The IUPAC name of 2-[4-[[5-cyano-4-methyl-2-(2-sulfooxyethylamino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-3-sulfophenyl]benzo[e]benzotriazole-6,8-disulfonic acid (CID 59847323) is 2-[4-[[5-cyano-4-methyl-2-(2-sulfooxyethylamino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-3-sulfophenyl]benzo[e]benzotriazole-6,8-disulfonic acid.
What is the SMILES notation for 2-[4-[[5-cyano-4-methyl-2-(2-sulfooxyethylamino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-3-sulfophenyl]benzo[e]benzotriazole-6,8-disulfonic acid?
The canonical SMILES for 2-[4-[[5-cyano-4-methyl-2-(2-sulfooxyethylamino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-3-sulfophenyl]benzo[e]benzotriazole-6,8-disulfonic acid is Cc1c(C#N)c(NCCS(=O)(=O)CCOS(=O)(=O)O)nc(NCCOS(=O)(=O)O)c1/N=N/c1ccc(-n2nc3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3n2)cc1S(=O)(=O)O.
What is the InChIKey of 2-[4-[[5-cyano-4-methyl-2-(2-sulfooxyethylamino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-3-sulfophenyl]benzo[e]benzotriazole-6,8-disulfonic acid?
The InChIKey is GTQHKKLHHWVPAU-XAHDOWKMSA-N. The full InChI is InChI=1S/C29H29N9O19S6/c1-16-21(15-30)28(32-7-10-58(39,40)11-9-57-63(53,54)55)33-29(31-6-8-56-62(50,51)52)26(16)35-34-22-4-2-17(12-25(22)61(47,48)49)38-36-23-5-3-19-20(27(23)37-38)13-18(59(41,42)43)14-24(19)60(44,45)46/h2-5,12-14H,6-11H2,1H3,(H2,31,32,33)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)/b35-34+.
What are the key properties of 2-[4-[[5-cyano-4-methyl-2-(2-sulfooxyethylamino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-3-sulfophenyl]benzo[e]benzotriazole-6,8-disulfonic acid?
2-[4-[[5-cyano-4-methyl-2-(2-sulfooxyethylamino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-3-sulfophenyl]benzo[e]benzotriazole-6,8-disulfonic acid has a molecular weight of 1000.00 g/mol, XLogP of 1.18, 19 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-cyano-4-methyl-2-(2-sulfooxyethylamino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-3-sulfophenyl]benzo[e]benzotriazole-6,8-disulfonic acid is sourced from PubChem (CID 59847323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).