4-acetamido-2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid

C30H31N9O19S6 — CID 89366390

IUPAC4-acetamido-2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
SMILESCC(=O)Nc1cc(/N=N/c2cc(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3S(=O)(=O)O)c(N)cc2N)c(S(=O)(=O)O)cc1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1
InChIInChI=1S/C30H31N9O19S6/c1-17(40)33-26-15-28(30(62(48,49)50)16-27(26)38-34-18-2-4-19(5-3-18)59(41,42)10-8-57-63(51,52)53)39-37-25-14-24(21(31)13-22(25)32)36-35-23-7-6-20(12-29(23)61(45,46)47)60(43,44)11-9-58-64(54,55)56/h2-7,12-16H,8-11,31-32H2,1H3,(H,33,40)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b36-35+,38-34+,39-37+
InChIKeyBBDRPBUFVVLNKN-FDFDYRLNSA-N
MW1014.02 g/mol
LogP3.74
Rot. Bonds19

About 4-acetamido-2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid

4-acetamido-2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid (PubChem CID 89366390) has the molecular formula C30H31N9O19S6 and a molecular weight of 1014.02 g/mol. Its IUPAC name is 4-acetamido-2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-acetamido-2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
PubChem CID89366390
Molecular FormulaC30H31N9O19S6
Molecular Weight1014.02 g/mol
Exact Mass1013.01
IUPAC Name4-acetamido-2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
SMILESCC(=O)Nc1cc(/N=N/c2cc(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3S(=O)(=O)O)c(N)cc2N)c(S(=O)(=O)O)cc1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1
InChIInChI=1S/C30H31N9O19S6/c1-17(40)33-26-15-28(30(62(48,49)50)16-27(26)38-34-18-2-4-19(5-3-18)59(41,42)10-8-57-63(51,52)53)39-37-25-14-24(21(31)13-22(25)32)36-35-23-7-6-20(12-29(23)61(45,46)47)60(43,44)11-9-58-64(54,55)56/h2-7,12-16H,8-11,31-32H2,1H3,(H,33,40)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b36-35+,38-34+,39-37+
InChIKeyBBDRPBUFVVLNKN-FDFDYRLNSA-N
XLogP3.74
TPSA459.52 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001014.02
LogP ≤ 53.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 4-acetamido-2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid with MolForge

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Related Compounds

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
2-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366408
2-[[4-amino-2-(methylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366324
2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366361
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
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
4-acetamido-2-amino-5-[[4-(3-sulfooxypropyl)phenyl]diazenyl]benzenesulfonic acid
CID 22976344
methyl 4-acetamido-2-amino-5-[[4-(2-methoxysulfonyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 22886189
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
tetrasodium;tetrakis(2-[4-[[8-amino-1-hydroxy-7-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]phenyl]sulfonylethyl sulfate)
CID 155657834
2-[[2-amino-4-(methylamino)-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid
CID 59858618

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 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) is 4-acetamido-2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-acetamido-2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-acetamido-2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid is CC(=O)Nc1cc(/N=N/c2cc(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3S(=O)(=O)O)c(N)cc2N)c(S(=O)(=O)O)cc1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1.
What is the InChIKey of 4-acetamido-2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid?
The InChIKey is BBDRPBUFVVLNKN-FDFDYRLNSA-N. The full InChI is InChI=1S/C30H31N9O19S6/c1-17(40)33-26-15-28(30(62(48,49)50)16-27(26)38-34-18-2-4-19(5-3-18)59(41,42)10-8-57-63(51,52)53)39-37-25-14-24(21(31)13-22(25)32)36-35-23-7-6-20(12-29(23)61(45,46)47)60(43,44)11-9-58-64(54,55)56/h2-7,12-16H,8-11,31-32H2,1H3,(H,33,40)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b36-35+,38-34+,39-37+.
What are the key properties of 4-acetamido-2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid?
4-acetamido-2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 1014.02 g/mol, XLogP of 3.74, 19 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 89366390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).