3-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-7-(methylamino)naphthalene-1,5-disulfonic acid

C22H19N3O7S2 — CID 135626995

IUPAC3-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-7-(methylamino)naphthalene-1,5-disulfonic acid
SMILESCNc1cc(S(=O)(=O)O)c2cc(/N=N/c3c(C)cc4ccccc4c3O)cc(S(=O)(=O)O)c2c1
InChIInChI=1S/C22H19N3O7S2/c1-12-7-13-5-3-4-6-16(13)22(26)21(12)25-24-15-9-18-17(20(11-15)34(30,31)32)8-14(23-2)10-19(18)33(27,28)29/h3-11,23,26H,1-2H3,(H,27,28,29)(H,30,31,32)/b25-24+
InChIKeyVJNBQQQRNKNGJG-OCOZRVBESA-N
MW501.54 g/mol
LogP4.96
Rot. Bonds5

About 3-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-7-(methylamino)naphthalene-1,5-disulfonic acid

3-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-7-(methylamino)naphthalene-1,5-disulfonic acid (PubChem CID 135626995) has the molecular formula C22H19N3O7S2 and a molecular weight of 501.54 g/mol. Its IUPAC name is 3-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-7-(methylamino)naphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Name3-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-7-(methylamino)naphthalene-1,5-disulfonic acid
PubChem CID135626995
Molecular FormulaC22H19N3O7S2
Molecular Weight501.54 g/mol
Exact Mass501.07
IUPAC Name3-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-7-(methylamino)naphthalene-1,5-disulfonic acid
SMILESCNc1cc(S(=O)(=O)O)c2cc(/N=N/c3c(C)cc4ccccc4c3O)cc(S(=O)(=O)O)c2c1
InChIInChI=1S/C22H19N3O7S2/c1-12-7-13-5-3-4-6-16(13)22(26)21(12)25-24-15-9-18-17(20(11-15)34(30,31)32)8-14(23-2)10-19(18)33(27,28)29/h3-11,23,26H,1-2H3,(H,27,28,29)(H,30,31,32)/b25-24+
InChIKeyVJNBQQQRNKNGJG-OCOZRVBESA-N
XLogP4.96
TPSA165.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

3-[[2-methyl-4-(methylamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 21351279
4-[(dimethylamino)methyl]-2-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]benzenesulfonic acid
CID 135626972
ethane;3-methyl-2-[[4-(methyldiazenyl)phenyl]diazenyl]naphthalen-1-ol;naphthalene;propane
CID 136648288
3-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 137142815
2-[(1-hydroxy-3,6-dimethylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid
CID 135714424
4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136880360
4-hydroxy-6-methyl-3-phenyldiazenylnaphthalene-2-sulfonic acid
CID 154602868
4-amino-3-[[4-[4-[(1-amino-3-sulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 153382256
ethane;3-methyl-2-(methyldiazenyl)naphthalen-1-ol;naphthalene;propane
CID 136648699
4-hydroxy-6-[(8-hydroxy-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)carbamoylamino]-3-phenyldiazenylnaphthalene-2-sulfonic acid
CID 177409198
5-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-methylnaphthalen-2-yl]diazenyl]-2-[4-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]anilino]benzenesulfonic acid
CID 135587698
3-[[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 20677980

Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-7-(methylamino)naphthalene-1,5-disulfonic acid?
The IUPAC name of 3-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-7-(methylamino)naphthalene-1,5-disulfonic acid (CID 135626995) is 3-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-7-(methylamino)naphthalene-1,5-disulfonic acid.
What is the SMILES notation for 3-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-7-(methylamino)naphthalene-1,5-disulfonic acid?
The canonical SMILES for 3-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-7-(methylamino)naphthalene-1,5-disulfonic acid is CNc1cc(S(=O)(=O)O)c2cc(/N=N/c3c(C)cc4ccccc4c3O)cc(S(=O)(=O)O)c2c1.
What is the InChIKey of 3-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-7-(methylamino)naphthalene-1,5-disulfonic acid?
The InChIKey is VJNBQQQRNKNGJG-OCOZRVBESA-N. The full InChI is InChI=1S/C22H19N3O7S2/c1-12-7-13-5-3-4-6-16(13)22(26)21(12)25-24-15-9-18-17(20(11-15)34(30,31)32)8-14(23-2)10-19(18)33(27,28)29/h3-11,23,26H,1-2H3,(H,27,28,29)(H,30,31,32)/b25-24+.
What are the key properties of 3-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-7-(methylamino)naphthalene-1,5-disulfonic acid?
3-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-7-(methylamino)naphthalene-1,5-disulfonic acid has a molecular weight of 501.54 g/mol, XLogP of 4.96, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-7-(methylamino)naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 135626995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).