4-amino-3-[[4-[4-[(2-amino-5-sulfophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]benzenesulfonic acid

C24H20N6O8S3 — CID 11115006

IUPAC4-amino-3-[[4-[4-[(2-amino-5-sulfophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]benzenesulfonic acid
SMILESNc1ccc(S(=O)(=O)O)cc1/N=N/c1ccc(S(=O)(=O)c2ccc(/N=N/c3cc(S(=O)(=O)O)ccc3N)cc2)cc1
InChIInChI=1S/C24H20N6O8S3/c25-21-11-9-19(40(33,34)35)13-23(21)29-27-15-1-5-17(6-2-15)39(31,32)18-7-3-16(4-8-18)28-30-24-14-20(41(36,37)38)10-12-22(24)26/h1-14H,25-26H2,(H,33,34,35)(H,36,37,38)/b29-27+,30-28+
InChIKeyRTFRBYUSIHPJRU-QAVVBOBSSA-N
MW616.66 g/mol
LogP5.01
Rot. Bonds8

About 4-amino-3-[[4-[4-[(2-amino-5-sulfophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]benzenesulfonic acid

4-amino-3-[[4-[4-[(2-amino-5-sulfophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]benzenesulfonic acid (PubChem CID 11115006) has the molecular formula C24H20N6O8S3 and a molecular weight of 616.66 g/mol. Its IUPAC name is 4-amino-3-[[4-[4-[(2-amino-5-sulfophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-amino-3-[[4-[4-[(2-amino-5-sulfophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]benzenesulfonic acid
PubChem CID11115006
Molecular FormulaC24H20N6O8S3
Molecular Weight616.66 g/mol
Exact Mass616.05
IUPAC Name4-amino-3-[[4-[4-[(2-amino-5-sulfophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]benzenesulfonic acid
SMILESNc1ccc(S(=O)(=O)O)cc1/N=N/c1ccc(S(=O)(=O)c2ccc(/N=N/c3cc(S(=O)(=O)O)ccc3N)cc2)cc1
InChIInChI=1S/C24H20N6O8S3/c25-21-11-9-19(40(33,34)35)13-23(21)29-27-15-1-5-17(6-2-15)39(31,32)18-7-3-16(4-8-18)28-30-24-14-20(41(36,37)38)10-12-22(24)26/h1-14H,25-26H2,(H,33,34,35)(H,36,37,38)/b29-27+,30-28+
InChIKeyRTFRBYUSIHPJRU-QAVVBOBSSA-N
XLogP5.01
TPSA244.36 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500616.66
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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-amino-3-[[4-[4-[(2-amino-5-sulfophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]benzenesulfonic acid with MolForge

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Related Compounds

3-[(2-amino-5-sulfophenyl)diazenyl]-4-hydroxybenzoic acid
CID 137181497
5-[(4-amino-7-methylsulfonylnaphthalen-1-yl)diazenyl]-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 88888496
4-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid
CID 170961674
CID 170845739
CID 170845739
5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136917462
4-[[2,4-diamino-5-[[3-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]benzenesulfonic acid
CID 165363256
4-[(4-aminophenyl)diazenyl]-3-methoxybenzenesulfonic acid
CID 88756347
5-amino-8-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 87411050
8-amino-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 87409528
potassium 2-amino-5-sulfobenzoate
CID 101305590
4-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]phenol
CID 135852852
disodium bis(4-[(4-amino-3-sulfophenyl)diazenyl]benzenesulfonate)
CID 141147089

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[4-[4-[(2-amino-5-sulfophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 4-amino-3-[[4-[4-[(2-amino-5-sulfophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]benzenesulfonic acid (CID 11115006) is 4-amino-3-[[4-[4-[(2-amino-5-sulfophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-amino-3-[[4-[4-[(2-amino-5-sulfophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-amino-3-[[4-[4-[(2-amino-5-sulfophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]benzenesulfonic acid is Nc1ccc(S(=O)(=O)O)cc1/N=N/c1ccc(S(=O)(=O)c2ccc(/N=N/c3cc(S(=O)(=O)O)ccc3N)cc2)cc1.
What is the InChIKey of 4-amino-3-[[4-[4-[(2-amino-5-sulfophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]benzenesulfonic acid?
The InChIKey is RTFRBYUSIHPJRU-QAVVBOBSSA-N. The full InChI is InChI=1S/C24H20N6O8S3/c25-21-11-9-19(40(33,34)35)13-23(21)29-27-15-1-5-17(6-2-15)39(31,32)18-7-3-16(4-8-18)28-30-24-14-20(41(36,37)38)10-12-22(24)26/h1-14H,25-26H2,(H,33,34,35)(H,36,37,38)/b29-27+,30-28+.
What are the key properties of 4-amino-3-[[4-[4-[(2-amino-5-sulfophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]benzenesulfonic acid?
4-amino-3-[[4-[4-[(2-amino-5-sulfophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]benzenesulfonic acid has a molecular weight of 616.66 g/mol, XLogP of 5.01, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[[4-[4-[(2-amino-5-sulfophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 11115006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).