4-hydroxy-6-(methylamino)-5-[[5-(methylaminomethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid

C19H20N4O7S2 — CID 135448274

IUPAC4-hydroxy-6-(methylamino)-5-[[5-(methylaminomethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESCNCc1ccc(S(=O)(=O)O)c(/N=N/c2c(NC)ccc3cc(S(=O)(=O)O)cc(O)c23)c1
InChIInChI=1S/C19H20N4O7S2/c1-20-10-11-3-6-17(32(28,29)30)15(7-11)22-23-19-14(21-2)5-4-12-8-13(31(25,26)27)9-16(24)18(12)19/h3-9,20-21,24H,10H2,1-2H3,(H,25,26,27)(H,28,29,30)/b23-22+
InChIKeyCGQBAWFWKNMYRS-GHVJWSGMSA-N
MW480.52 g/mol
LogP3.22
Rot. Bonds7

About 4-hydroxy-6-(methylamino)-5-[[5-(methylaminomethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid

4-hydroxy-6-(methylamino)-5-[[5-(methylaminomethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 135448274) has the molecular formula C19H20N4O7S2 and a molecular weight of 480.52 g/mol. Its IUPAC name is 4-hydroxy-6-(methylamino)-5-[[5-(methylaminomethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name4-hydroxy-6-(methylamino)-5-[[5-(methylaminomethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
PubChem CID135448274
Molecular FormulaC19H20N4O7S2
Molecular Weight480.52 g/mol
Exact Mass480.08
IUPAC Name4-hydroxy-6-(methylamino)-5-[[5-(methylaminomethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESCNCc1ccc(S(=O)(=O)O)c(/N=N/c2c(NC)ccc3cc(S(=O)(=O)O)cc(O)c23)c1
InChIInChI=1S/C19H20N4O7S2/c1-20-10-11-3-6-17(32(28,29)30)15(7-11)22-23-19-14(21-2)5-4-12-8-13(31(25,26)27)9-16(24)18(12)19/h3-9,20-21,24H,10H2,1-2H3,(H,25,26,27)(H,28,29,30)/b23-22+
InChIKeyCGQBAWFWKNMYRS-GHVJWSGMSA-N
XLogP3.22
TPSA177.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

CID 170846621
CID 170846621
copper;4-hydroxy-5-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-6-(2-hydroxy-5-sulfoanilino)naphthalene-2-sulfonic acid
CID 135972020
disodium;4,5-dihydroxy-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid;hydride
CID 173457469
7-hydroxy-8-[(4-methylsulfonylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid
CID 136508592
CID 137218003
CID 137218003
4,5-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 4147930
sodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421888
8-(methylamino)naphthalene-1,3,5-trisulfonic acid
CID 129203835
6-amino-4-hydroxy-5-[[4-[(4-methyl-2-sulfophenyl)sulfamoyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 3023377
CID 137221871
CID 137221871
CID 156592425
CID 156592425
sodium 3-[[4-(ethylamino)phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421847

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(methylamino)-5-[[5-(methylaminomethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 4-hydroxy-6-(methylamino)-5-[[5-(methylaminomethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid (CID 135448274) is 4-hydroxy-6-(methylamino)-5-[[5-(methylaminomethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 4-hydroxy-6-(methylamino)-5-[[5-(methylaminomethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 4-hydroxy-6-(methylamino)-5-[[5-(methylaminomethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid is CNCc1ccc(S(=O)(=O)O)c(/N=N/c2c(NC)ccc3cc(S(=O)(=O)O)cc(O)c23)c1.
What is the InChIKey of 4-hydroxy-6-(methylamino)-5-[[5-(methylaminomethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is CGQBAWFWKNMYRS-GHVJWSGMSA-N. The full InChI is InChI=1S/C19H20N4O7S2/c1-20-10-11-3-6-17(32(28,29)30)15(7-11)22-23-19-14(21-2)5-4-12-8-13(31(25,26)27)9-16(24)18(12)19/h3-9,20-21,24H,10H2,1-2H3,(H,25,26,27)(H,28,29,30)/b23-22+.
What are the key properties of 4-hydroxy-6-(methylamino)-5-[[5-(methylaminomethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid?
4-hydroxy-6-(methylamino)-5-[[5-(methylaminomethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 480.52 g/mol, XLogP of 3.22, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(methylamino)-5-[[5-(methylaminomethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 135448274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).