4-acetamido-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-[[2,4,6-trihydroxy-3,5-bis[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonic acid

C38H37N9O31S9 — CID 136607968

IUPAC4-acetamido-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-[[2,4,6-trihydroxy-3,5-bis[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonic acid
SMILESCC(=O)Nc1cc(/N=N/c2c(O)c(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3S(=O)(=O)O)c(O)c(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3S(=O)(=O)O)c2O)c(S(=O)(=O)O)cc1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1
InChIInChI=1S/C38H37N9O31S9/c1-20(48)39-27-18-29(32(84(64,65)66)19-28(27)43-40-21-2-4-22(5-3-21)79(52,53)13-10-76-85(67,68)69)44-47-35-37(50)33(45-41-25-8-6-23(16-30(25)82(58,59)60)80(54,55)14-11-77-86(70,71)72)36(49)34(38(35)51)46-42-26-9-7-24(17-31(26)83(61,62)63)81(56,57)15-12-78-87(73,74)75/h2-9,16-19,49-51H,10-15H2,1H3,(H,39,48)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)/b43-40+,45-41+,46-42+,47-44+
InChIKeyVOXUFJLOHVPZHL-NTCUWYITSA-N
MW1404.35 g/mol
LogP3.94
Rot. Bonds27

About 4-acetamido-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-[[2,4,6-trihydroxy-3,5-bis[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonic acid

4-acetamido-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-[[2,4,6-trihydroxy-3,5-bis[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonic acid (PubChem CID 136607968) has the molecular formula C38H37N9O31S9 and a molecular weight of 1404.35 g/mol. Its IUPAC name is 4-acetamido-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-[[2,4,6-trihydroxy-3,5-bis[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-acetamido-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-[[2,4,6-trihydroxy-3,5-bis[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonic acid
PubChem CID136607968
Molecular FormulaC38H37N9O31S9
Molecular Weight1404.35 g/mol
Exact Mass1402.91
IUPAC Name4-acetamido-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-[[2,4,6-trihydroxy-3,5-bis[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonic acid
SMILESCC(=O)Nc1cc(/N=N/c2c(O)c(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3S(=O)(=O)O)c(O)c(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3S(=O)(=O)O)c2O)c(S(=O)(=O)O)cc1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1
InChIInChI=1S/C38H37N9O31S9/c1-20(48)39-27-18-29(32(84(64,65)66)19-28(27)43-40-21-2-4-22(5-3-21)79(52,53)13-10-76-85(67,68)69)44-47-35-37(50)33(45-41-25-8-6-23(16-30(25)82(58,59)60)80(54,55)14-11-77-86(70,71)72)36(49)34(38(35)51)46-42-26-9-7-24(17-31(26)83(61,62)63)81(56,57)15-12-78-87(73,74)75/h2-9,16-19,49-51H,10-15H2,1H3,(H,39,48)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)/b43-40+,45-41+,46-42+,47-44+
InChIKeyVOXUFJLOHVPZHL-NTCUWYITSA-N
XLogP3.94
TPSA645.00 Ų
H-Bond Donors10
H-Bond Acceptors33
Rotatable Bonds27
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001404.35
LogP ≤ 53.94
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1033

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'}

Analyze 4-acetamido-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-[[2,4,6-trihydroxy-3,5-bis[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonic acid with MolForge

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Related Compounds

4-acetamido-2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
CID 89366390
2-[[4-amino-2-(methylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366324
4-[[3-acetamido-4-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
CID 155009121
2-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366408
4-hydroxy-7-(sulfomethylamino)-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136613886
2-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid
CID 89366239
2-[[5-acetamido-2-methoxy-4-[[2-sulfo-4-(3-sulfooxypropyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-diamino-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
CID 90250303
2-[[2,6-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366322
methyl 4-acetamido-2-amino-5-[[4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 160838474
5-acetamido-4-hydroxy-3-[[6-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 165367110
7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 89366402
4-acetamido-2-amino-5-[[4-(3-sulfooxypropyl)phenyl]diazenyl]benzenesulfonic acid
CID 22976344

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-[[2,4,6-trihydroxy-3,5-bis[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 4-acetamido-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-[[2,4,6-trihydroxy-3,5-bis[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonic acid (CID 136607968) is 4-acetamido-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-[[2,4,6-trihydroxy-3,5-bis[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-acetamido-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-[[2,4,6-trihydroxy-3,5-bis[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-acetamido-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-[[2,4,6-trihydroxy-3,5-bis[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonic acid is CC(=O)Nc1cc(/N=N/c2c(O)c(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3S(=O)(=O)O)c(O)c(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3S(=O)(=O)O)c2O)c(S(=O)(=O)O)cc1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1.
What is the InChIKey of 4-acetamido-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-[[2,4,6-trihydroxy-3,5-bis[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonic acid?
The InChIKey is VOXUFJLOHVPZHL-NTCUWYITSA-N. The full InChI is InChI=1S/C38H37N9O31S9/c1-20(48)39-27-18-29(32(84(64,65)66)19-28(27)43-40-21-2-4-22(5-3-21)79(52,53)13-10-76-85(67,68)69)44-47-35-37(50)33(45-41-25-8-6-23(16-30(25)82(58,59)60)80(54,55)14-11-77-86(70,71)72)36(49)34(38(35)51)46-42-26-9-7-24(17-31(26)83(61,62)63)81(56,57)15-12-78-87(73,74)75/h2-9,16-19,49-51H,10-15H2,1H3,(H,39,48)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)/b43-40+,45-41+,46-42+,47-44+.
What are the key properties of 4-acetamido-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-[[2,4,6-trihydroxy-3,5-bis[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonic acid?
4-acetamido-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-[[2,4,6-trihydroxy-3,5-bis[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 1404.35 g/mol, XLogP of 3.94, 27 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-[[2,4,6-trihydroxy-3,5-bis[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 136607968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).