5-hydroxy-6-methyl-4-(methylamino)naphthalene-1,7-disulfonic acid

C12H13NO7S2 — CID 154524662

IUPAC5-hydroxy-6-methyl-4-(methylamino)naphthalene-1,7-disulfonic acid
SMILESCNc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)c(C)c(O)c12
InChIInChI=1S/C12H13NO7S2/c1-6-10(22(18,19)20)5-7-9(21(15,16)17)4-3-8(13-2)11(7)12(6)14/h3-5,13-14H,1-2H3,(H,15,16,17)(H,18,19,20)
InChIKeyJSGGDXGQROGSTE-UHFFFAOYSA-N
MW347.37 g/mol
LogP1.39
Rot. Bonds3

About 5-hydroxy-6-methyl-4-(methylamino)naphthalene-1,7-disulfonic acid

5-hydroxy-6-methyl-4-(methylamino)naphthalene-1,7-disulfonic acid (PubChem CID 154524662) has the molecular formula C12H13NO7S2 and a molecular weight of 347.37 g/mol. Its IUPAC name is 5-hydroxy-6-methyl-4-(methylamino)naphthalene-1,7-disulfonic acid.

Molecular Properties

Compound Name5-hydroxy-6-methyl-4-(methylamino)naphthalene-1,7-disulfonic acid
PubChem CID154524662
Molecular FormulaC12H13NO7S2
Molecular Weight347.37 g/mol
Exact Mass347.01
IUPAC Name5-hydroxy-6-methyl-4-(methylamino)naphthalene-1,7-disulfonic acid
SMILESCNc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)c(C)c(O)c12
InChIInChI=1S/C12H13NO7S2/c1-6-10(22(18,19)20)5-7-9(21(15,16)17)4-3-8(13-2)11(7)12(6)14/h3-5,13-14H,1-2H3,(H,15,16,17)(H,18,19,20)
InChIKeyJSGGDXGQROGSTE-UHFFFAOYSA-N
XLogP1.39
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.39
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

CID 18729117
CID 18729117
8-(methylamino)naphthalene-1,3,5-trisulfonic acid
CID 129203835
5-hydroxy-4-(methanesulfonamido)naphthalene-1,7-disulfonic acid
CID 19366275
1,5-dihydroxy-4,8-bis(methylamino)-9,10-dioxoanthracene-2,6-disulfonic acid
CID 3014950
4,5-dihydroxy-3,6-dimethyl-7-sulfanylnaphthalene-1-sulfonic acid
CID 163759668
4,5,6-trimethylnaphthalene-1-sulfonic acid
CID 54551702
2,3-dihydroxy-6-(methylamino)benzenesulfonic acid
CID 130294131
4-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
CID 142919187
6-(methylamino)naphthalene-1,3,5-trisulfonic acid
CID 154105697
5,6-bis(methylamino)naphthalene-1,3-disulfonic acid
CID 89359053
5-hydroxy-4-(pentylamino)naphthalene-1,7-disulfonic acid
CID 88684321
3-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 56694105

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-methyl-4-(methylamino)naphthalene-1,7-disulfonic acid?
The IUPAC name of 5-hydroxy-6-methyl-4-(methylamino)naphthalene-1,7-disulfonic acid (CID 154524662) is 5-hydroxy-6-methyl-4-(methylamino)naphthalene-1,7-disulfonic acid.
What is the SMILES notation for 5-hydroxy-6-methyl-4-(methylamino)naphthalene-1,7-disulfonic acid?
The canonical SMILES for 5-hydroxy-6-methyl-4-(methylamino)naphthalene-1,7-disulfonic acid is CNc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)c(C)c(O)c12.
What is the InChIKey of 5-hydroxy-6-methyl-4-(methylamino)naphthalene-1,7-disulfonic acid?
The InChIKey is JSGGDXGQROGSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO7S2/c1-6-10(22(18,19)20)5-7-9(21(15,16)17)4-3-8(13-2)11(7)12(6)14/h3-5,13-14H,1-2H3,(H,15,16,17)(H,18,19,20).
What are the key properties of 5-hydroxy-6-methyl-4-(methylamino)naphthalene-1,7-disulfonic acid?
5-hydroxy-6-methyl-4-(methylamino)naphthalene-1,7-disulfonic acid has a molecular weight of 347.37 g/mol, XLogP of 1.39, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-methyl-4-(methylamino)naphthalene-1,7-disulfonic acid is sourced from PubChem (CID 154524662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).