4-amino-5-hydroxy-6-[[2-methyl-4-(3-methyl-4-propan-2-ylphenyl)phenyl]diazenyl]naphthalene-1-sulfonic acid

C27H27N3O4S — CID 168758890

IUPAC4-amino-5-hydroxy-6-[[2-methyl-4-(3-methyl-4-propan-2-ylphenyl)phenyl]diazenyl]naphthalene-1-sulfonic acid
SMILESCc1cc(-c2ccc(C(C)C)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)ccc(N)c2c1O
InChIInChI=1S/C27H27N3O4S/c1-15(2)20-7-5-18(13-16(20)3)19-6-10-23(17(4)14-19)29-30-24-11-8-21-25(35(32,33)34)12-9-22(28)26(21)27(24)31/h5-15,31H,28H2,1-4H3,(H,32,33,34)/b30-29+
InChIKeyYXFFBJOHMQBPPF-QVIHXGFCSA-N
MW489.60 g/mol
LogP7.20
Rot. Bonds5

About 4-amino-5-hydroxy-6-[[2-methyl-4-(3-methyl-4-propan-2-ylphenyl)phenyl]diazenyl]naphthalene-1-sulfonic acid

4-amino-5-hydroxy-6-[[2-methyl-4-(3-methyl-4-propan-2-ylphenyl)phenyl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 168758890) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 4-amino-5-hydroxy-6-[[2-methyl-4-(3-methyl-4-propan-2-ylphenyl)phenyl]diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-amino-5-hydroxy-6-[[2-methyl-4-(3-methyl-4-propan-2-ylphenyl)phenyl]diazenyl]naphthalene-1-sulfonic acid
PubChem CID168758890
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Name4-amino-5-hydroxy-6-[[2-methyl-4-(3-methyl-4-propan-2-ylphenyl)phenyl]diazenyl]naphthalene-1-sulfonic acid
SMILESCc1cc(-c2ccc(C(C)C)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)ccc(N)c2c1O
InChIInChI=1S/C27H27N3O4S/c1-15(2)20-7-5-18(13-16(20)3)19-6-10-23(17(4)14-19)29-30-24-11-8-21-25(35(32,33)34)12-9-22(28)26(21)27(24)31/h5-15,31H,28H2,1-4H3,(H,32,33,34)/b30-29+
InChIKeyYXFFBJOHMQBPPF-QVIHXGFCSA-N
XLogP7.20
TPSA125.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
CID 159048827
CID 137221822
CID 137221822
4-amino-6-[[4-[4-(carboniodidoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
CID 145397743
4-amino-6-[[4-[4-(butanoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
CID 155428891
4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 172570615
4-hydroxy-3-[[4-[4-[[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid
CID 136694696
Trypan Blue, Vetec(TM) reagent grade
CID 135442966
6-amino-5-[[4-(4-amino-3-methylphenyl)-2-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 10478742
sodium 5-amino-3-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135421783
4-amino-6-[[4-[4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
CID 137245368
5-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 170530788
3-amino-4-[[4-[4-[(2-amino-6-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1,7-disulfonic acid
CID 10328109

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-hydroxy-6-[[2-methyl-4-(3-methyl-4-propan-2-ylphenyl)phenyl]diazenyl]naphthalene-1-sulfonic acid?
The IUPAC name of 4-amino-5-hydroxy-6-[[2-methyl-4-(3-methyl-4-propan-2-ylphenyl)phenyl]diazenyl]naphthalene-1-sulfonic acid (CID 168758890) is 4-amino-5-hydroxy-6-[[2-methyl-4-(3-methyl-4-propan-2-ylphenyl)phenyl]diazenyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 4-amino-5-hydroxy-6-[[2-methyl-4-(3-methyl-4-propan-2-ylphenyl)phenyl]diazenyl]naphthalene-1-sulfonic acid?
The canonical SMILES for 4-amino-5-hydroxy-6-[[2-methyl-4-(3-methyl-4-propan-2-ylphenyl)phenyl]diazenyl]naphthalene-1-sulfonic acid is Cc1cc(-c2ccc(C(C)C)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)ccc(N)c2c1O.
What is the InChIKey of 4-amino-5-hydroxy-6-[[2-methyl-4-(3-methyl-4-propan-2-ylphenyl)phenyl]diazenyl]naphthalene-1-sulfonic acid?
The InChIKey is YXFFBJOHMQBPPF-QVIHXGFCSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-15(2)20-7-5-18(13-16(20)3)19-6-10-23(17(4)14-19)29-30-24-11-8-21-25(35(32,33)34)12-9-22(28)26(21)27(24)31/h5-15,31H,28H2,1-4H3,(H,32,33,34)/b30-29+.
What are the key properties of 4-amino-5-hydroxy-6-[[2-methyl-4-(3-methyl-4-propan-2-ylphenyl)phenyl]diazenyl]naphthalene-1-sulfonic acid?
4-amino-5-hydroxy-6-[[2-methyl-4-(3-methyl-4-propan-2-ylphenyl)phenyl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 489.60 g/mol, XLogP of 7.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-hydroxy-6-[[2-methyl-4-(3-methyl-4-propan-2-ylphenyl)phenyl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 168758890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).