2-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[4-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-3-sulfophenyl]sulfonylbenzenesulfonic acid

C34H38N12O12S3 — CID 88555127

IUPAC2-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[4-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-3-sulfophenyl]sulfonylbenzenesulfonic acid
SMILESCc1c(C#N)c(NCCO)nc(NCCO)c1/N=N/c1ccc(S(=O)(=O)c2ccc(/N=N/c3c(NCCO)nc(NCCO)c(C#N)c3C)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O
InChIInChI=1S/C34H38N12O12S3/c1-19-23(17-35)31(37-7-11-47)41-33(39-9-13-49)29(19)45-43-25-5-3-21(15-27(25)60(53,54)55)59(51,52)22-4-6-26(28(16-22)61(56,57)58)44-46-30-20(2)24(18-36)32(38-8-12-48)42-34(30)40-10-14-50/h3-6,15-16,47-50H,7-14H2,1-2H3,(H2,37,39,41)(H2,38,40,42)(H,53,54,55)(H,56,57,58)/b45-43+,46-44+
InChIKeyFKOHMLWEOFQEDW-MWOVFPFUSA-N
MW902.95 g/mol
LogP2.61
Rot. Bonds20

About 2-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[4-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-3-sulfophenyl]sulfonylbenzenesulfonic acid

2-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[4-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-3-sulfophenyl]sulfonylbenzenesulfonic acid (PubChem CID 88555127) has the molecular formula C34H38N12O12S3 and a molecular weight of 902.95 g/mol. Its IUPAC name is 2-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[4-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-3-sulfophenyl]sulfonylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[4-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-3-sulfophenyl]sulfonylbenzenesulfonic acid
PubChem CID88555127
Molecular FormulaC34H38N12O12S3
Molecular Weight902.95 g/mol
Exact Mass902.19
IUPAC Name2-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[4-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-3-sulfophenyl]sulfonylbenzenesulfonic acid
SMILESCc1c(C#N)c(NCCO)nc(NCCO)c1/N=N/c1ccc(S(=O)(=O)c2ccc(/N=N/c3c(NCCO)nc(NCCO)c(C#N)c3C)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O
InChIInChI=1S/C34H38N12O12S3/c1-19-23(17-35)31(37-7-11-47)41-33(39-9-13-49)29(19)45-43-25-5-3-21(15-27(25)60(53,54)55)59(51,52)22-4-6-26(28(16-22)61(56,57)58)44-46-30-20(2)24(18-36)32(38-8-12-48)42-34(30)40-10-14-50/h3-6,15-16,47-50H,7-14H2,1-2H3,(H2,37,39,41)(H2,38,40,42)(H,53,54,55)(H,56,57,58)/b45-43+,46-44+
InChIKeyFKOHMLWEOFQEDW-MWOVFPFUSA-N
XLogP2.61
TPSA394.72 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.95
LogP ≤ 52.61
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[4-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-3-sulfophenyl]sulfonylbenzenesulfonic acid?
The IUPAC name of 2-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[4-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-3-sulfophenyl]sulfonylbenzenesulfonic acid (CID 88555127) is 2-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[4-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-3-sulfophenyl]sulfonylbenzenesulfonic acid.
What is the SMILES notation for 2-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[4-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-3-sulfophenyl]sulfonylbenzenesulfonic acid?
The canonical SMILES for 2-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[4-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-3-sulfophenyl]sulfonylbenzenesulfonic acid is Cc1c(C#N)c(NCCO)nc(NCCO)c1/N=N/c1ccc(S(=O)(=O)c2ccc(/N=N/c3c(NCCO)nc(NCCO)c(C#N)c3C)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O.
What is the InChIKey of 2-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[4-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-3-sulfophenyl]sulfonylbenzenesulfonic acid?
The InChIKey is FKOHMLWEOFQEDW-MWOVFPFUSA-N. The full InChI is InChI=1S/C34H38N12O12S3/c1-19-23(17-35)31(37-7-11-47)41-33(39-9-13-49)29(19)45-43-25-5-3-21(15-27(25)60(53,54)55)59(51,52)22-4-6-26(28(16-22)61(56,57)58)44-46-30-20(2)24(18-36)32(38-8-12-48)42-34(30)40-10-14-50/h3-6,15-16,47-50H,7-14H2,1-2H3,(H2,37,39,41)(H2,38,40,42)(H,53,54,55)(H,56,57,58)/b45-43+,46-44+.
What are the key properties of 2-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[4-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-3-sulfophenyl]sulfonylbenzenesulfonic acid?
2-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[4-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-3-sulfophenyl]sulfonylbenzenesulfonic acid has a molecular weight of 902.95 g/mol, XLogP of 2.61, 20 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[4-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-3-sulfophenyl]sulfonylbenzenesulfonic acid is sourced from PubChem (CID 88555127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).