2,5-diamino-3-methylnaphthalene-1,7-disulfonic acid

C11H12N2O6S2 — CID 88604794

IUPAC2,5-diamino-3-methylnaphthalene-1,7-disulfonic acid
SMILESCc1cc2c(N)cc(S(=O)(=O)O)cc2c(S(=O)(=O)O)c1N
InChIInChI=1S/C11H12N2O6S2/c1-5-2-7-8(11(10(5)13)21(17,18)19)3-6(4-9(7)12)20(14,15)16/h2-4H,12-13H2,1H3,(H,14,15,16)(H,17,18,19)
InChIKeyADHCYEQWSOBDAB-UHFFFAOYSA-N
MW332.36 g/mol
LogP0.81
Rot. Bonds2

About 2,5-diamino-3-methylnaphthalene-1,7-disulfonic acid

2,5-diamino-3-methylnaphthalene-1,7-disulfonic acid (PubChem CID 88604794) has the molecular formula C11H12N2O6S2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2,5-diamino-3-methylnaphthalene-1,7-disulfonic acid.

Molecular Properties

Compound Name2,5-diamino-3-methylnaphthalene-1,7-disulfonic acid
PubChem CID88604794
Molecular FormulaC11H12N2O6S2
Molecular Weight332.36 g/mol
Exact Mass332.01
IUPAC Name2,5-diamino-3-methylnaphthalene-1,7-disulfonic acid
SMILESCc1cc2c(N)cc(S(=O)(=O)O)cc2c(S(=O)(=O)O)c1N
InChIInChI=1S/C11H12N2O6S2/c1-5-2-7-8(11(10(5)13)21(17,18)19)3-6(4-9(7)12)20(14,15)16/h2-4H,12-13H2,1H3,(H,14,15,16)(H,17,18,19)
InChIKeyADHCYEQWSOBDAB-UHFFFAOYSA-N
XLogP0.81
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-5-(3-amino-2-methyl-5-sulfophenyl)-4-methylbenzenesulfonic acid
CID 139977765
2-amino-3-hydroxynaphthalene-1,7-disulfonic acid
CID 57310744
2-amino-3-methyl-6-propan-2-ylbenzenesulfonic acid
CID 154362313
4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;sulfuric acid
CID 67612326
4-methoxy-3,5-dimethylbenzenesulfonic acid
CID 13356603
3,5-diamino-4-hydroxysulfanylbenzenesulfonic acid
CID 59668424
CID 159296954
CID 159296954
4-aminobenzenesulfonic acid;3-amino-4-hydroxy-1-methylnaphthalene-2,7-disulfonic acid;2,5-diaminobenzenesulfonic acid
CID 143063599
4-amino-3,5-diiodobenzenesulfonic acid
CID 46707047
3-amino-5-chloro-4-hydroxybenzenesulfonic acid
CID 22133
4-amino-2,3,5-trimethylbenzenesulfonic acid
CID 23146132
4-amino-3,5-dimethoxybenzenesulfonic acid
CID 139685863

Frequently Asked Questions

What is the IUPAC name of 2,5-diamino-3-methylnaphthalene-1,7-disulfonic acid?
The IUPAC name of 2,5-diamino-3-methylnaphthalene-1,7-disulfonic acid (CID 88604794) is 2,5-diamino-3-methylnaphthalene-1,7-disulfonic acid.
What is the SMILES notation for 2,5-diamino-3-methylnaphthalene-1,7-disulfonic acid?
The canonical SMILES for 2,5-diamino-3-methylnaphthalene-1,7-disulfonic acid is Cc1cc2c(N)cc(S(=O)(=O)O)cc2c(S(=O)(=O)O)c1N.
What is the InChIKey of 2,5-diamino-3-methylnaphthalene-1,7-disulfonic acid?
The InChIKey is ADHCYEQWSOBDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6S2/c1-5-2-7-8(11(10(5)13)21(17,18)19)3-6(4-9(7)12)20(14,15)16/h2-4H,12-13H2,1H3,(H,14,15,16)(H,17,18,19).
What are the key properties of 2,5-diamino-3-methylnaphthalene-1,7-disulfonic acid?
2,5-diamino-3-methylnaphthalene-1,7-disulfonic acid has a molecular weight of 332.36 g/mol, XLogP of 0.81, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-3-methylnaphthalene-1,7-disulfonic acid is sourced from PubChem (CID 88604794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).