4-[(dimethylamino)methyl]-2-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]benzenesulfonic acid

C20H21N3O4S — CID 135626972

IUPAC4-[(dimethylamino)methyl]-2-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]benzenesulfonic acid
SMILESCc1cc2ccccc2c(O)c1/N=N/c1cc(CN(C)C)ccc1S(=O)(=O)O
InChIInChI=1S/C20H21N3O4S/c1-13-10-15-6-4-5-7-16(15)20(24)19(13)22-21-17-11-14(12-23(2)3)8-9-18(17)28(25,26)27/h4-11,24H,12H2,1-3H3,(H,25,26,27)/b22-21+
InChIKeyDUKFUQANMPBZJZ-QURGRASLSA-N
MW399.47 g/mol
LogP4.58
Rot. Bonds5

About 4-[(dimethylamino)methyl]-2-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]benzenesulfonic acid

4-[(dimethylamino)methyl]-2-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]benzenesulfonic acid (PubChem CID 135626972) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-2-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-2-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]benzenesulfonic acid
PubChem CID135626972
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name4-[(dimethylamino)methyl]-2-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]benzenesulfonic acid
SMILESCc1cc2ccccc2c(O)c1/N=N/c1cc(CN(C)C)ccc1S(=O)(=O)O
InChIInChI=1S/C20H21N3O4S/c1-13-10-15-6-4-5-7-16(15)20(24)19(13)22-21-17-11-14(12-23(2)3)8-9-18(17)28(25,26)27/h4-11,24H,12H2,1-3H3,(H,25,26,27)/b22-21+
InChIKeyDUKFUQANMPBZJZ-QURGRASLSA-N
XLogP4.58
TPSA102.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136880360
2-[(1-hydroxy-3,6-dimethylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid
CID 135714424
3-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-7-(methylamino)naphthalene-1,5-disulfonic acid
CID 135626995
barium(2+);bis(4-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid)
CID 165415560
strontium bis(5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonic acid)
CID 137216273
ethane;3-methyl-2-(methyldiazenyl)naphthalen-1-ol;naphthalene;propane
CID 136648699
ethane;3-methyl-2-[[4-(methyldiazenyl)phenyl]diazenyl]naphthalen-1-ol;naphthalene;propane
CID 136648288
trisodium;copper;3-[[4-[[5-[[(2,3-dichloroquinoxaline-6-carbonyl)-methylamino]methyl]-2-sulfophenyl]diazenyl]-2-hydroxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 170840644
5-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methyl-2-[(2-methyl-5-sulfophenyl)diazenyl]benzenesulfonic acid
CID 2748965
2-[(6,7-diamino-1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid;hydrate
CID 157271428
3-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136669477
sodium 1-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]naphthalen-2-olate
CID 102269573

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-2-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]benzenesulfonic acid?
The IUPAC name of 4-[(dimethylamino)methyl]-2-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]benzenesulfonic acid (CID 135626972) is 4-[(dimethylamino)methyl]-2-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(dimethylamino)methyl]-2-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-[(dimethylamino)methyl]-2-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]benzenesulfonic acid is Cc1cc2ccccc2c(O)c1/N=N/c1cc(CN(C)C)ccc1S(=O)(=O)O.
What is the InChIKey of 4-[(dimethylamino)methyl]-2-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]benzenesulfonic acid?
The InChIKey is DUKFUQANMPBZJZ-QURGRASLSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-13-10-15-6-4-5-7-16(15)20(24)19(13)22-21-17-11-14(12-23(2)3)8-9-18(17)28(25,26)27/h4-11,24H,12H2,1-3H3,(H,25,26,27)/b22-21+.
What are the key properties of 4-[(dimethylamino)methyl]-2-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]benzenesulfonic acid?
4-[(dimethylamino)methyl]-2-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]benzenesulfonic acid has a molecular weight of 399.47 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-2-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 135626972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).