6-methyl-7-(methylamino)naphthalene-1,3-disulfonic acid

C12H13NO6S2 — CID 18343814

IUPAC6-methyl-7-(methylamino)naphthalene-1,3-disulfonic acid
SMILESCNc1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1C
InChIInChI=1S/C12H13NO6S2/c1-7-3-8-4-9(20(14,15)16)5-12(21(17,18)19)10(8)6-11(7)13-2/h3-6,13H,1-2H3,(H,14,15,16)(H,17,18,19)
InChIKeyIGLDAZWOHQMZBA-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.68
Rot. Bonds3

About 6-methyl-7-(methylamino)naphthalene-1,3-disulfonic acid

6-methyl-7-(methylamino)naphthalene-1,3-disulfonic acid (PubChem CID 18343814) has the molecular formula C12H13NO6S2 and a molecular weight of 331.37 g/mol. Its IUPAC name is 6-methyl-7-(methylamino)naphthalene-1,3-disulfonic acid.

Molecular Properties

Compound Name6-methyl-7-(methylamino)naphthalene-1,3-disulfonic acid
PubChem CID18343814
Molecular FormulaC12H13NO6S2
Molecular Weight331.37 g/mol
Exact Mass331.02
IUPAC Name6-methyl-7-(methylamino)naphthalene-1,3-disulfonic acid
SMILESCNc1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1C
InChIInChI=1S/C12H13NO6S2/c1-7-3-8-4-9(20(14,15)16)5-12(21(17,18)19)10(8)6-11(7)13-2/h3-6,13H,1-2H3,(H,14,15,16)(H,17,18,19)
InChIKeyIGLDAZWOHQMZBA-UHFFFAOYSA-N
XLogP1.68
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.68
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

5-(methylamino)naphthalene-1,3-disulfonic acid
CID 20626794
5-methyl-4-(methylamino)benzene-1,3-disulfonic acid
CID 123727868
7-amino-6-hydroxynaphthalene-1,3-disulfonic acid
CID 22616894
6-(methylamino)naphthalene-1,3,5-trisulfonic acid
CID 154105697
5,6-bis(methylamino)naphthalene-1,3-disulfonic acid
CID 89359053
4-methyl-6-(methylamino)naphthalene-2-sulfonic acid
CID 54239227
8-(methylamino)naphthalene-1,3,5-trisulfonic acid
CID 129203835
6-ethyl-8-(methylamino)naphthalene-1,3-disulfonic acid
CID 18343811
6-(ethylamino)naphthalene-1,3-disulfonic acid
CID 139646524
7-diazenylnaphthalene-1,3,6-trisulfonic acid
CID 142234903
3-hydroxy-5,7-disulfonaphthalene-2-carboxylic acid
CID 23422563
7-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 14618435

Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-(methylamino)naphthalene-1,3-disulfonic acid?
The IUPAC name of 6-methyl-7-(methylamino)naphthalene-1,3-disulfonic acid (CID 18343814) is 6-methyl-7-(methylamino)naphthalene-1,3-disulfonic acid.
What is the SMILES notation for 6-methyl-7-(methylamino)naphthalene-1,3-disulfonic acid?
The canonical SMILES for 6-methyl-7-(methylamino)naphthalene-1,3-disulfonic acid is CNc1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1C.
What is the InChIKey of 6-methyl-7-(methylamino)naphthalene-1,3-disulfonic acid?
The InChIKey is IGLDAZWOHQMZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6S2/c1-7-3-8-4-9(20(14,15)16)5-12(21(17,18)19)10(8)6-11(7)13-2/h3-6,13H,1-2H3,(H,14,15,16)(H,17,18,19).
What are the key properties of 6-methyl-7-(methylamino)naphthalene-1,3-disulfonic acid?
6-methyl-7-(methylamino)naphthalene-1,3-disulfonic acid has a molecular weight of 331.37 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-(methylamino)naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 18343814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).