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

C11H9NO6S2 — CID 89357618

IUPAC3-(methylideneamino)naphthalene-1,5-disulfonic acid
SMILESC=Nc1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1
InChIInChI=1S/C11H9NO6S2/c1-12-7-5-9-8(11(6-7)20(16,17)18)3-2-4-10(9)19(13,14)15/h2-6H,1H2,(H,13,14,15)(H,16,17,18)
InChIKeyUNYNMTDCEJSJOX-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.67
Rot. Bonds3

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

3-(methylideneamino)naphthalene-1,5-disulfonic acid (PubChem CID 89357618) has the molecular formula C11H9NO6S2 and a molecular weight of 315.33 g/mol. Its IUPAC name is 3-(methylideneamino)naphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Name3-(methylideneamino)naphthalene-1,5-disulfonic acid
PubChem CID89357618
Molecular FormulaC11H9NO6S2
Molecular Weight315.33 g/mol
Exact Mass314.99
IUPAC Name3-(methylideneamino)naphthalene-1,5-disulfonic acid
SMILESC=Nc1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1
InChIInChI=1S/C11H9NO6S2/c1-12-7-5-9-8(11(6-7)20(16,17)18)3-2-4-10(9)19(13,14)15/h2-6H,1H2,(H,13,14,15)(H,16,17,18)
InChIKeyUNYNMTDCEJSJOX-UHFFFAOYSA-N
XLogP1.67
TPSA121.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(methylideneamino)naphthalene-1,5-disulfonic acid?
The IUPAC name of 3-(methylideneamino)naphthalene-1,5-disulfonic acid (CID 89357618) is 3-(methylideneamino)naphthalene-1,5-disulfonic acid.
What is the SMILES notation for 3-(methylideneamino)naphthalene-1,5-disulfonic acid?
The canonical SMILES for 3-(methylideneamino)naphthalene-1,5-disulfonic acid is C=Nc1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1.
What is the InChIKey of 3-(methylideneamino)naphthalene-1,5-disulfonic acid?
The InChIKey is UNYNMTDCEJSJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO6S2/c1-12-7-5-9-8(11(6-7)20(16,17)18)3-2-4-10(9)19(13,14)15/h2-6H,1H2,(H,13,14,15)(H,16,17,18).
What are the key properties of 3-(methylideneamino)naphthalene-1,5-disulfonic acid?
3-(methylideneamino)naphthalene-1,5-disulfonic acid has a molecular weight of 315.33 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylideneamino)naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 89357618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).