5,6-bis(methylamino)naphthalene-1,3-disulfonic acid

C12H14N2O6S2 — CID 89359053

IUPAC5,6-bis(methylamino)naphthalene-1,3-disulfonic acid
SMILESCNc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1NC
InChIInChI=1S/C12H14N2O6S2/c1-13-10-4-3-8-9(12(10)14-2)5-7(21(15,16)17)6-11(8)22(18,19)20/h3-6,13-14H,1-2H3,(H,15,16,17)(H,18,19,20)
InChIKeyJGCZSCKQXDAMES-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.42
Rot. Bonds4

About 5,6-bis(methylamino)naphthalene-1,3-disulfonic acid

5,6-bis(methylamino)naphthalene-1,3-disulfonic acid (PubChem CID 89359053) has the molecular formula C12H14N2O6S2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 5,6-bis(methylamino)naphthalene-1,3-disulfonic acid.

Molecular Properties

Compound Name5,6-bis(methylamino)naphthalene-1,3-disulfonic acid
PubChem CID89359053
Molecular FormulaC12H14N2O6S2
Molecular Weight346.39 g/mol
Exact Mass346.03
IUPAC Name5,6-bis(methylamino)naphthalene-1,3-disulfonic acid
SMILESCNc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1NC
InChIInChI=1S/C12H14N2O6S2/c1-13-10-4-3-8-9(12(10)14-2)5-7(21(15,16)17)6-11(8)22(18,19)20/h3-6,13-14H,1-2H3,(H,15,16,17)(H,18,19,20)
InChIKeyJGCZSCKQXDAMES-UHFFFAOYSA-N
XLogP1.42
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(methylamino)naphthalene-1,3-disulfonic acid
CID 20626794
8-(methylamino)naphthalene-1,3,5-trisulfonic acid
CID 129203835
5-methyl-4-(methylamino)benzene-1,3-disulfonic acid
CID 123727868
6-methyl-7-(methylamino)naphthalene-1,3-disulfonic acid
CID 18343814
5-hydroxynaphthalene-1,3-disulfonic acid
CID 19366258
1-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid
CID 141037759
6-hydroxy-5-nitrosonaphthalene-1,3-disulfonic acid
CID 23422917
6-(ethylamino)naphthalene-1,3-disulfonic acid
CID 139646524
1,1,2-trimethyl-2,3-dihydrobenzo[e]indole-6,8-disulfonic acid
CID 144708930
5-hydroxy-4-(methanesulfonamido)naphthalene-1,7-disulfonic acid
CID 19366275
6-ethyl-8-(methylamino)naphthalene-1,3-disulfonic acid
CID 18343811

Frequently Asked Questions

What is the IUPAC name of 5,6-bis(methylamino)naphthalene-1,3-disulfonic acid?
The IUPAC name of 5,6-bis(methylamino)naphthalene-1,3-disulfonic acid (CID 89359053) is 5,6-bis(methylamino)naphthalene-1,3-disulfonic acid.
What is the SMILES notation for 5,6-bis(methylamino)naphthalene-1,3-disulfonic acid?
The canonical SMILES for 5,6-bis(methylamino)naphthalene-1,3-disulfonic acid is CNc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1NC.
What is the InChIKey of 5,6-bis(methylamino)naphthalene-1,3-disulfonic acid?
The InChIKey is JGCZSCKQXDAMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6S2/c1-13-10-4-3-8-9(12(10)14-2)5-7(21(15,16)17)6-11(8)22(18,19)20/h3-6,13-14H,1-2H3,(H,15,16,17)(H,18,19,20).
What are the key properties of 5,6-bis(methylamino)naphthalene-1,3-disulfonic acid?
5,6-bis(methylamino)naphthalene-1,3-disulfonic acid has a molecular weight of 346.39 g/mol, XLogP of 1.42, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(methylamino)naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 89359053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).