2-[[8-amino-1-hydroxy-3-methyl-7-(methylideneamino)naphthalen-2-yl]diazenyl]-5-methylnaphthalene-1-sulfonic acid;methanesulfonic acid

C24H24N4O7S2 — CID 136653905

IUPAC2-[[8-amino-1-hydroxy-3-methyl-7-(methylideneamino)naphthalen-2-yl]diazenyl]-5-methylnaphthalene-1-sulfonic acid;methanesulfonic acid
SMILESC=Nc1ccc2cc(C)c(/N=N/c3ccc4c(C)cccc4c3S(=O)(=O)O)c(O)c2c1N.CS(=O)(=O)O
InChIInChI=1S/C23H20N4O4S.CH4O3S/c1-12-5-4-6-16-15(12)8-10-18(23(16)32(29,30)31)26-27-21-13(2)11-14-7-9-17(25-3)20(24)19(14)22(21)28;1-5(2,3)4/h4-11,28H,3,24H2,1-2H3,(H,29,30,31);1H3,(H,2,3,4)/b27-26+;
InChIKeyGQKDHSBDKSMCIC-JGUILPGDSA-N
MW544.61 g/mol
LogP5.40
Rot. Bonds4

About 2-[[8-amino-1-hydroxy-3-methyl-7-(methylideneamino)naphthalen-2-yl]diazenyl]-5-methylnaphthalene-1-sulfonic acid;methanesulfonic acid

2-[[8-amino-1-hydroxy-3-methyl-7-(methylideneamino)naphthalen-2-yl]diazenyl]-5-methylnaphthalene-1-sulfonic acid;methanesulfonic acid (PubChem CID 136653905) has the molecular formula C24H24N4O7S2 and a molecular weight of 544.61 g/mol. Its IUPAC name is 2-[[8-amino-1-hydroxy-3-methyl-7-(methylideneamino)naphthalen-2-yl]diazenyl]-5-methylnaphthalene-1-sulfonic acid;methanesulfonic acid.

Molecular Properties

Compound Name2-[[8-amino-1-hydroxy-3-methyl-7-(methylideneamino)naphthalen-2-yl]diazenyl]-5-methylnaphthalene-1-sulfonic acid;methanesulfonic acid
PubChem CID136653905
Molecular FormulaC24H24N4O7S2
Molecular Weight544.61 g/mol
Exact Mass544.11
IUPAC Name2-[[8-amino-1-hydroxy-3-methyl-7-(methylideneamino)naphthalen-2-yl]diazenyl]-5-methylnaphthalene-1-sulfonic acid;methanesulfonic acid
SMILESC=Nc1ccc2cc(C)c(/N=N/c3ccc4c(C)cccc4c3S(=O)(=O)O)c(O)c2c1N.CS(=O)(=O)O
InChIInChI=1S/C23H20N4O4S.CH4O3S/c1-12-5-4-6-16-15(12)8-10-18(23(16)32(29,30)31)26-27-21-13(2)11-14-7-9-17(25-3)20(24)19(14)22(21)28;1-5(2,3)4/h4-11,28H,3,24H2,1-2H3,(H,29,30,31);1H3,(H,2,3,4)/b27-26+;
InChIKeyGQKDHSBDKSMCIC-JGUILPGDSA-N
XLogP5.40
TPSA192.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.61
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(8-amino-1-hydroxy-3,5-dimethylnaphthalen-2-yl)diazenyl]-6-methylnaphthalene-1-sulfonic acid
CID 135714446
4-amino-3-[(5-amino-4-methyl-2-sulfophenyl)diazenyl]-5-hydroxy-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135977968
CID 158686379
CID 158686379
5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137095404
4-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135723137
2-[[1-hydroxy-8-methyl-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 135731571
4-amino-5-hydroxy-3,6-bis[[5-hydroxy-6-[(4-methylsulfonylphenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid
CID 136621098
5-amino-4-hydroxy-6-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;ethane
CID 136622133
3,5-diamino-2-[(5-methyl-1-sulfonaphthalen-2-yl)diazenyl]-6-[(1-sulfonaphthalen-2-yl)diazenyl]-4-[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]benzoic acid
CID 54459791
2-[(1-hydroxy-3,6-dimethylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid
CID 135714424
5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(4-prop-2-enylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137095396
2-[(1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,7-disulfonic acid
CID 137130409

Frequently Asked Questions

What is the IUPAC name of 2-[[8-amino-1-hydroxy-3-methyl-7-(methylideneamino)naphthalen-2-yl]diazenyl]-5-methylnaphthalene-1-sulfonic acid;methanesulfonic acid?
The IUPAC name of 2-[[8-amino-1-hydroxy-3-methyl-7-(methylideneamino)naphthalen-2-yl]diazenyl]-5-methylnaphthalene-1-sulfonic acid;methanesulfonic acid (CID 136653905) is 2-[[8-amino-1-hydroxy-3-methyl-7-(methylideneamino)naphthalen-2-yl]diazenyl]-5-methylnaphthalene-1-sulfonic acid;methanesulfonic acid.
What is the SMILES notation for 2-[[8-amino-1-hydroxy-3-methyl-7-(methylideneamino)naphthalen-2-yl]diazenyl]-5-methylnaphthalene-1-sulfonic acid;methanesulfonic acid?
The canonical SMILES for 2-[[8-amino-1-hydroxy-3-methyl-7-(methylideneamino)naphthalen-2-yl]diazenyl]-5-methylnaphthalene-1-sulfonic acid;methanesulfonic acid is C=Nc1ccc2cc(C)c(/N=N/c3ccc4c(C)cccc4c3S(=O)(=O)O)c(O)c2c1N.CS(=O)(=O)O.
What is the InChIKey of 2-[[8-amino-1-hydroxy-3-methyl-7-(methylideneamino)naphthalen-2-yl]diazenyl]-5-methylnaphthalene-1-sulfonic acid;methanesulfonic acid?
The InChIKey is GQKDHSBDKSMCIC-JGUILPGDSA-N. The full InChI is InChI=1S/C23H20N4O4S.CH4O3S/c1-12-5-4-6-16-15(12)8-10-18(23(16)32(29,30)31)26-27-21-13(2)11-14-7-9-17(25-3)20(24)19(14)22(21)28;1-5(2,3)4/h4-11,28H,3,24H2,1-2H3,(H,29,30,31);1H3,(H,2,3,4)/b27-26+;.
What are the key properties of 2-[[8-amino-1-hydroxy-3-methyl-7-(methylideneamino)naphthalen-2-yl]diazenyl]-5-methylnaphthalene-1-sulfonic acid;methanesulfonic acid?
2-[[8-amino-1-hydroxy-3-methyl-7-(methylideneamino)naphthalen-2-yl]diazenyl]-5-methylnaphthalene-1-sulfonic acid;methanesulfonic acid has a molecular weight of 544.61 g/mol, XLogP of 5.40, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-amino-1-hydroxy-3-methyl-7-(methylideneamino)naphthalen-2-yl]diazenyl]-5-methylnaphthalene-1-sulfonic acid;methanesulfonic acid is sourced from PubChem (CID 136653905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).