3,5-diamino-2,4-bis[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid

C29H28N8O17S5 — CID 54336630

IUPAC3,5-diamino-2,4-bis[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid
SMILESNc1c(/N=N/c2ccc(S(=O)OCCOS(=O)(=O)O)cc2)c(N)c(/N=N/c2ccccc2S(=O)(=O)O)c(C(=O)O)c1/N=N/c1ccc(S(=O)OCCOS(=O)(=O)O)cc1
InChIInChI=1S/C29H28N8O17S5/c30-24-26(35-32-17-5-9-19(10-6-17)55(40)51-13-15-53-58(45,46)47)23(29(38)39)27(36-34-21-3-1-2-4-22(21)57(42,43)44)25(31)28(24)37-33-18-7-11-20(12-8-18)56(41)52-14-16-54-59(48,49)50/h1-12H,13-16,30-31H2,(H,38,39)(H,42,43,44)(H,45,46,47)(H,48,49,50)/b35-32+,36-34+,37-33+
InChIKeyTVXYGZUAHCYVCB-BLMQCLIWSA-N
MW920.92 g/mol
LogP4.76
Rot. Bonds20

About 3,5-diamino-2,4-bis[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid

3,5-diamino-2,4-bis[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid (PubChem CID 54336630) has the molecular formula C29H28N8O17S5 and a molecular weight of 920.92 g/mol. Its IUPAC name is 3,5-diamino-2,4-bis[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid.

Molecular Properties

Compound Name3,5-diamino-2,4-bis[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid
PubChem CID54336630
Molecular FormulaC29H28N8O17S5
Molecular Weight920.92 g/mol
Exact Mass920.02
IUPAC Name3,5-diamino-2,4-bis[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid
SMILESNc1c(/N=N/c2ccc(S(=O)OCCOS(=O)(=O)O)cc2)c(N)c(/N=N/c2ccccc2S(=O)(=O)O)c(C(=O)O)c1/N=N/c1ccc(S(=O)OCCOS(=O)(=O)O)cc1
InChIInChI=1S/C29H28N8O17S5/c30-24-26(35-32-17-5-9-19(10-6-17)55(40)51-13-15-53-58(45,46)47)23(29(38)39)27(36-34-21-3-1-2-4-22(21)57(42,43)44)25(31)28(24)37-33-18-7-11-20(12-8-18)56(41)52-14-16-54-59(48,49)50/h1-12H,13-16,30-31H2,(H,38,39)(H,42,43,44)(H,45,46,47)(H,48,49,50)/b35-32+,36-34+,37-33+
InChIKeyTVXYGZUAHCYVCB-BLMQCLIWSA-N
XLogP4.76
TPSA397.67 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.92
LogP ≤ 54.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Related Compounds

3,5-diamino-2-[(5-methyl-1-sulfonaphthalen-2-yl)diazenyl]-6-[(1-sulfonaphthalen-2-yl)diazenyl]-4-[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]benzoic acid
CID 54459791
3,5-diamino-2,4-bis[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid
CID 155608084
3,5-diamino-2,4-bis(phenyldiazenyl)-6-[(4-phenyldiazenylphenyl)diazenyl]benzoic acid
CID 89254790
2-[[2,4-diamino-5-[(2-sulfophenyl)diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366241
methanesulfinic acid;methyl 3,5-diamino-2-[(2-methoxysulfonylphenyl)diazenyl]-4,6-bis(phenyldiazenyl)benzoate;tris(yttrium)
CID 160784805
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-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid
CID 89366239
3,5-diamino-2-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4,6-bis[(4-ethenylsulfonylphenyl)diazenyl]benzoic acid
CID 90471156
3,5-diamino-2-[[5-(hydroxymethyl)-2-sulfo-4-[[4-(2-sulfooxyprop-2-enyl)phenyl]diazenyl]phenyl]diazenyl]-4-[(4-methylphenyl)diazenyl]-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
CID 89254829
3,5-diamino-2-[[4-(methanimidoyloxymethyl)-2-methoxyphenyl]diazenyl]-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
CID 170655870
2-[(4-anilinophenyl)diazenyl]-4-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 20571632
4-[(2,4-diamino-5-methyl-3-phenyldiazenylphenyl)diazenyl]benzenesulfonic acid
CID 3019547

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-2,4-bis[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid?
The IUPAC name of 3,5-diamino-2,4-bis[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid (CID 54336630) is 3,5-diamino-2,4-bis[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid.
What is the SMILES notation for 3,5-diamino-2,4-bis[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid?
The canonical SMILES for 3,5-diamino-2,4-bis[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid is Nc1c(/N=N/c2ccc(S(=O)OCCOS(=O)(=O)O)cc2)c(N)c(/N=N/c2ccccc2S(=O)(=O)O)c(C(=O)O)c1/N=N/c1ccc(S(=O)OCCOS(=O)(=O)O)cc1.
What is the InChIKey of 3,5-diamino-2,4-bis[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid?
The InChIKey is TVXYGZUAHCYVCB-BLMQCLIWSA-N. The full InChI is InChI=1S/C29H28N8O17S5/c30-24-26(35-32-17-5-9-19(10-6-17)55(40)51-13-15-53-58(45,46)47)23(29(38)39)27(36-34-21-3-1-2-4-22(21)57(42,43)44)25(31)28(24)37-33-18-7-11-20(12-8-18)56(41)52-14-16-54-59(48,49)50/h1-12H,13-16,30-31H2,(H,38,39)(H,42,43,44)(H,45,46,47)(H,48,49,50)/b35-32+,36-34+,37-33+.
What are the key properties of 3,5-diamino-2,4-bis[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid?
3,5-diamino-2,4-bis[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid has a molecular weight of 920.92 g/mol, XLogP of 4.76, 20 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-2,4-bis[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid is sourced from PubChem (CID 54336630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).