4-[(4-anilino-5-sulfonaphthalen-1-yl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid

C26H19N3O10S3 — CID 19732

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IUPAC4-[(4-anilino-5-sulfonaphthalen-1-yl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1cc(O)c2c(/N=N/c3ccc(Nc4ccccc4)c4c(S(=O)(=O)O)cccc34)cc(S(=O)(=O)O)cc2c1
InChIInChI=1S/C26H19N3O10S3/c30-23-14-18(41(34,35)36)12-15-11-17(40(31,32)33)13-22(25(15)23)29-28-20-9-10-21(27-16-5-2-1-3-6-16)26-19(20)7-4-8-24(26)42(37,38)39/h1-14,27,30H,(H,31,32,33)(H,34,35,36)(H,37,38,39)/b29-28+
InChIKeyQFVHZQCOUORWEI-ZQHSETAFSA-N
MW629.65 g/mol
LogP5.60
Rot. Bonds7

About 4-[(4-anilino-5-sulfonaphthalen-1-yl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid

4-[(4-anilino-5-sulfonaphthalen-1-yl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 19732) has the molecular formula C26H19N3O10S3 and a molecular weight of 629.65 g/mol. Its IUPAC name is 4-[(4-anilino-5-sulfonaphthalen-1-yl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4-[(4-anilino-5-sulfonaphthalen-1-yl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
PubChem CID19732
Molecular FormulaC26H19N3O10S3
Molecular Weight629.65 g/mol
Exact Mass629.02
IUPAC Name4-[(4-anilino-5-sulfonaphthalen-1-yl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1cc(O)c2c(/N=N/c3ccc(Nc4ccccc4)c4c(S(=O)(=O)O)cccc34)cc(S(=O)(=O)O)cc2c1
InChIInChI=1S/C26H19N3O10S3/c30-23-14-18(41(34,35)36)12-15-11-17(40(31,32)33)13-22(25(15)23)29-28-20-9-10-21(27-16-5-2-1-3-6-16)26-19(20)7-4-8-24(26)42(37,38)39/h1-14,27,30H,(H,31,32,33)(H,34,35,36)(H,37,38,39)/b29-28+
InChIKeyQFVHZQCOUORWEI-ZQHSETAFSA-N
XLogP5.60
TPSA220.09 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.65
LogP ≤ 55.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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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Related Compounds

4-Hydroxy-7-(phenylamino)naphthalene-2-sulfonic acid
CID 67065
Brilliant Black BN
CID 17293
4-(Acetylamino)-5-hydroxy-2,7-naphthalenedisulfonic acid
CID 64955
Anazolene sodium
CID 19731
Rhoduline Acid
CID 66594
6-Anilino-4-hydroxynaphthalene-2-sulphonic acid
CID 67062
4-Amino-5-(((4-methylphenyl)sulfonyl)oxy)-2,7-naphthalenedisulfonic acid
CID 23270
Acid Red 1 free acid
CID 19523
Direct Red 75
CID 135537059
C.I. Direct Black 168
CID 135853988
4-Hydroxy-8-[(5-hydroxy-7-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 137167375
4-(Hexanoylamino)-5-hydroxynaphthalene-2,7-disulfonic acid
CID 263058

Frequently Asked Questions

What is the IUPAC name of 4-[(4-anilino-5-sulfonaphthalen-1-yl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 4-[(4-anilino-5-sulfonaphthalen-1-yl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid (CID 19732) is 4-[(4-anilino-5-sulfonaphthalen-1-yl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4-[(4-anilino-5-sulfonaphthalen-1-yl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 4-[(4-anilino-5-sulfonaphthalen-1-yl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid is O=S(=O)(O)c1cc(O)c2c(/N=N/c3ccc(Nc4ccccc4)c4c(S(=O)(=O)O)cccc34)cc(S(=O)(=O)O)cc2c1.
What is the InChIKey of 4-[(4-anilino-5-sulfonaphthalen-1-yl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is QFVHZQCOUORWEI-ZQHSETAFSA-N. The full InChI is InChI=1S/C26H19N3O10S3/c30-23-14-18(41(34,35)36)12-15-11-17(40(31,32)33)13-22(25(15)23)29-28-20-9-10-21(27-16-5-2-1-3-6-16)26-19(20)7-4-8-24(26)42(37,38)39/h1-14,27,30H,(H,31,32,33)(H,34,35,36)(H,37,38,39)/b29-28+.
What are the key properties of 4-[(4-anilino-5-sulfonaphthalen-1-yl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?
4-[(4-anilino-5-sulfonaphthalen-1-yl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 629.65 g/mol, XLogP of 5.60, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-anilino-5-sulfonaphthalen-1-yl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 19732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).