6-ethyl-8-(methylamino)naphthalene-1,3-disulfonic acid

C13H15NO6S2 — CID 18343811

IUPAC6-ethyl-8-(methylamino)naphthalene-1,3-disulfonic acid
SMILESCCc1cc(NC)c2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1
InChIInChI=1S/C13H15NO6S2/c1-3-8-4-9-6-10(21(15,16)17)7-12(22(18,19)20)13(9)11(5-8)14-2/h4-7,14H,3H2,1-2H3,(H,15,16,17)(H,18,19,20)
InChIKeyBCEKQTWPWUXHOE-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.94
Rot. Bonds4

About 6-ethyl-8-(methylamino)naphthalene-1,3-disulfonic acid

6-ethyl-8-(methylamino)naphthalene-1,3-disulfonic acid (PubChem CID 18343811) has the molecular formula C13H15NO6S2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 6-ethyl-8-(methylamino)naphthalene-1,3-disulfonic acid.

Molecular Properties

Compound Name6-ethyl-8-(methylamino)naphthalene-1,3-disulfonic acid
PubChem CID18343811
Molecular FormulaC13H15NO6S2
Molecular Weight345.40 g/mol
Exact Mass345.03
IUPAC Name6-ethyl-8-(methylamino)naphthalene-1,3-disulfonic acid
SMILESCCc1cc(NC)c2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1
InChIInChI=1S/C13H15NO6S2/c1-3-8-4-9-6-10(21(15,16)17)7-12(22(18,19)20)13(9)11(5-8)14-2/h4-7,14H,3H2,1-2H3,(H,15,16,17)(H,18,19,20)
InChIKeyBCEKQTWPWUXHOE-UHFFFAOYSA-N
XLogP1.94
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.94
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

8-(methylamino)naphthalene-1,3,5-trisulfonic acid
CID 129203835
8-[(4-aminophenyl)methylamino]naphthalene-1,3,6-trisulfonic acid
CID 89206086
6-methyl-7-(methylamino)naphthalene-1,3-disulfonic acid
CID 18343814
sodium 8-hydroxy-3,6-bis(methylsulfamoyl)naphthalene-1-sulfonic acid
CID 126465860
4-(ethylamino)-5-hydroxynaphthalene-2,7-disulfonic acid
CID 23320334
5-(methylamino)naphthalene-1,3-disulfonic acid
CID 20626794
5,7-diethylnaphthalene-2-sulfonic acid
CID 101323845
8-[(4-amino-2-methylphenyl)sulfonylamino]naphthalene-1,3,6-trisulfonic acid
CID 86736546
naphthalene-1,3,8-trisulfonic acid
CID 18676649
5-methyl-4-(methylamino)benzene-1,3-disulfonic acid
CID 123727868
6-(methylamino)naphthalene-1,3,5-trisulfonic acid
CID 154105697
6-(ethylamino)naphthalene-1,3-disulfonic acid
CID 139646524

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-8-(methylamino)naphthalene-1,3-disulfonic acid?
The IUPAC name of 6-ethyl-8-(methylamino)naphthalene-1,3-disulfonic acid (CID 18343811) is 6-ethyl-8-(methylamino)naphthalene-1,3-disulfonic acid.
What is the SMILES notation for 6-ethyl-8-(methylamino)naphthalene-1,3-disulfonic acid?
The canonical SMILES for 6-ethyl-8-(methylamino)naphthalene-1,3-disulfonic acid is CCc1cc(NC)c2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1.
What is the InChIKey of 6-ethyl-8-(methylamino)naphthalene-1,3-disulfonic acid?
The InChIKey is BCEKQTWPWUXHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6S2/c1-3-8-4-9-6-10(21(15,16)17)7-12(22(18,19)20)13(9)11(5-8)14-2/h4-7,14H,3H2,1-2H3,(H,15,16,17)(H,18,19,20).
What are the key properties of 6-ethyl-8-(methylamino)naphthalene-1,3-disulfonic acid?
6-ethyl-8-(methylamino)naphthalene-1,3-disulfonic acid has a molecular weight of 345.40 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-8-(methylamino)naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 18343811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).