5-(methylamino)naphthalene-1,3-disulfonic acid

C11H11NO6S2 — CID 20626794

IUPAC5-(methylamino)naphthalene-1,3-disulfonic acid
SMILESCNc1cccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc12
InChIInChI=1S/C11H11NO6S2/c1-12-10-4-2-3-8-9(10)5-7(19(13,14)15)6-11(8)20(16,17)18/h2-6,12H,1H3,(H,13,14,15)(H,16,17,18)
InChIKeyPZALLQDQKHWTGH-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.37
Rot. Bonds3

About 5-(methylamino)naphthalene-1,3-disulfonic acid

5-(methylamino)naphthalene-1,3-disulfonic acid (PubChem CID 20626794) has the molecular formula C11H11NO6S2 and a molecular weight of 317.34 g/mol. Its IUPAC name is 5-(methylamino)naphthalene-1,3-disulfonic acid.

Molecular Properties

Compound Name5-(methylamino)naphthalene-1,3-disulfonic acid
PubChem CID20626794
Molecular FormulaC11H11NO6S2
Molecular Weight317.34 g/mol
Exact Mass317.00
IUPAC Name5-(methylamino)naphthalene-1,3-disulfonic acid
SMILESCNc1cccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc12
InChIInChI=1S/C11H11NO6S2/c1-12-10-4-2-3-8-9(10)5-7(19(13,14)15)6-11(8)20(16,17)18/h2-6,12H,1H3,(H,13,14,15)(H,16,17,18)
InChIKeyPZALLQDQKHWTGH-UHFFFAOYSA-N
XLogP1.37
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(methylamino)naphthalene-1,3,5-trisulfonic acid
CID 154105697
5,6-bis(methylamino)naphthalene-1,3-disulfonic acid
CID 89359053
5-hydroxynaphthalene-1,3-disulfonic acid
CID 19366258
8-(methylamino)naphthalene-1,3,5-trisulfonic acid
CID 129203835
6-methyl-7-(methylamino)naphthalene-1,3-disulfonic acid
CID 18343814
1,5-Naphthalene disulfonic acid,sodium salt
CID 87069218
5-hydroxynaphthalene-1,7-disulfonic acid
CID 21259642
4-hydroxy-8-(4-sulfoanilino)naphthalene-2-sulfonic acid
CID 139603980
naphthalene-1,5-disulfonic acid;silver
CID 88762000
7-aminonaphthalene-1,3,5-trisulfonic acid;3-methylaniline
CID 159292475
5-methyl-4-(methylamino)benzene-1,3-disulfonic acid
CID 123727868
3,5-dimethylnaphthalene-1-sulfonic acid
CID 54368357

Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)naphthalene-1,3-disulfonic acid?
The IUPAC name of 5-(methylamino)naphthalene-1,3-disulfonic acid (CID 20626794) is 5-(methylamino)naphthalene-1,3-disulfonic acid.
What is the SMILES notation for 5-(methylamino)naphthalene-1,3-disulfonic acid?
The canonical SMILES for 5-(methylamino)naphthalene-1,3-disulfonic acid is CNc1cccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc12.
What is the InChIKey of 5-(methylamino)naphthalene-1,3-disulfonic acid?
The InChIKey is PZALLQDQKHWTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO6S2/c1-12-10-4-2-3-8-9(10)5-7(19(13,14)15)6-11(8)20(16,17)18/h2-6,12H,1H3,(H,13,14,15)(H,16,17,18).
What are the key properties of 5-(methylamino)naphthalene-1,3-disulfonic acid?
5-(methylamino)naphthalene-1,3-disulfonic acid has a molecular weight of 317.34 g/mol, XLogP of 1.37, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 20626794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).