7-amino-4-hydroxy-3-[(4-methyl-7-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid

C21H17N3O7S2 — CID 137082020

IUPAC7-amino-4-hydroxy-3-[(4-methyl-7-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
SMILESCc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(N)ccc3c2O)c2cc(S(=O)(=O)O)ccc12
InChIInChI=1S/C21H17N3O7S2/c1-11-2-7-18(17-10-14(32(26,27)28)4-6-15(11)17)23-24-20-19(33(29,30)31)9-12-8-13(22)3-5-16(12)21(20)25/h2-10,25H,22H2,1H3,(H,26,27,28)(H,29,30,31)/b24-23+
InChIKeyXYHVSZBYUTUPCQ-WCWDXBQESA-N
MW487.52 g/mol
LogP4.50
Rot. Bonds4

About 7-amino-4-hydroxy-3-[(4-methyl-7-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid

7-amino-4-hydroxy-3-[(4-methyl-7-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 137082020) has the molecular formula C21H17N3O7S2 and a molecular weight of 487.52 g/mol. Its IUPAC name is 7-amino-4-hydroxy-3-[(4-methyl-7-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name7-amino-4-hydroxy-3-[(4-methyl-7-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
PubChem CID137082020
Molecular FormulaC21H17N3O7S2
Molecular Weight487.52 g/mol
Exact Mass487.05
IUPAC Name7-amino-4-hydroxy-3-[(4-methyl-7-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
SMILESCc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(N)ccc3c2O)c2cc(S(=O)(=O)O)ccc12
InChIInChI=1S/C21H17N3O7S2/c1-11-2-7-18(17-10-14(32(26,27)28)4-6-15(11)17)23-24-20-19(33(29,30)31)9-12-8-13(22)3-5-16(12)21(20)25/h2-10,25H,22H2,1H3,(H,26,27,28)(H,29,30,31)/b24-23+
InChIKeyXYHVSZBYUTUPCQ-WCWDXBQESA-N
XLogP4.50
TPSA179.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

CID 137180855
CID 137180855
3-[(5-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135966889
5-[[4-[[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 137492459
6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 4189029
4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid
CID 136743149
8-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-[(2-carboxy-4-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid
CID 135827511
7-amino-3-[[4-[4-[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136700319
4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 163411937
7-amino-4-hydroxy-3-[[4-[(4-hydroxy-2-methoxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137230687
7-amino-3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136880439
2-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid
CID 135697795
6-amino-3-[[4-[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-fluorophenyl]-2-fluorophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 153382271

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-hydroxy-3-[(4-methyl-7-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 7-amino-4-hydroxy-3-[(4-methyl-7-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid (CID 137082020) is 7-amino-4-hydroxy-3-[(4-methyl-7-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 7-amino-4-hydroxy-3-[(4-methyl-7-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 7-amino-4-hydroxy-3-[(4-methyl-7-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid is Cc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(N)ccc3c2O)c2cc(S(=O)(=O)O)ccc12.
What is the InChIKey of 7-amino-4-hydroxy-3-[(4-methyl-7-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is XYHVSZBYUTUPCQ-WCWDXBQESA-N. The full InChI is InChI=1S/C21H17N3O7S2/c1-11-2-7-18(17-10-14(32(26,27)28)4-6-15(11)17)23-24-20-19(33(29,30)31)9-12-8-13(22)3-5-16(12)21(20)25/h2-10,25H,22H2,1H3,(H,26,27,28)(H,29,30,31)/b24-23+.
What are the key properties of 7-amino-4-hydroxy-3-[(4-methyl-7-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid?
7-amino-4-hydroxy-3-[(4-methyl-7-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 487.52 g/mol, XLogP of 4.50, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-hydroxy-3-[(4-methyl-7-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 137082020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).