7-[1-(dimethylamino)propan-2-yloxy]naphthalene-1-sulfonic acid

C15H19NO4S — CID 89239858

IUPAC7-[1-(dimethylamino)propan-2-yloxy]naphthalene-1-sulfonic acid
SMILESCC(CN(C)C)Oc1ccc2cccc(S(=O)(=O)O)c2c1
InChIInChI=1S/C15H19NO4S/c1-11(10-16(2)3)20-13-8-7-12-5-4-6-15(14(12)9-13)21(17,18)19/h4-9,11H,10H2,1-3H3,(H,17,18,19)
InChIKeyANYGTPUIIDSKBT-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.42
Rot. Bonds5

About 7-[1-(dimethylamino)propan-2-yloxy]naphthalene-1-sulfonic acid

7-[1-(dimethylamino)propan-2-yloxy]naphthalene-1-sulfonic acid (PubChem CID 89239858) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 7-[1-(dimethylamino)propan-2-yloxy]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name7-[1-(dimethylamino)propan-2-yloxy]naphthalene-1-sulfonic acid
PubChem CID89239858
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name7-[1-(dimethylamino)propan-2-yloxy]naphthalene-1-sulfonic acid
SMILESCC(CN(C)C)Oc1ccc2cccc(S(=O)(=O)O)c2c1
InChIInChI=1S/C15H19NO4S/c1-11(10-16(2)3)20-13-8-7-12-5-4-6-15(14(12)9-13)21(17,18)19/h4-9,11H,10H2,1-3H3,(H,17,18,19)
InChIKeyANYGTPUIIDSKBT-UHFFFAOYSA-N
XLogP2.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(dimethylamino)propan-2-yloxy]naphthalene-1-sulfonic acid?
The IUPAC name of 7-[1-(dimethylamino)propan-2-yloxy]naphthalene-1-sulfonic acid (CID 89239858) is 7-[1-(dimethylamino)propan-2-yloxy]naphthalene-1-sulfonic acid.
What is the SMILES notation for 7-[1-(dimethylamino)propan-2-yloxy]naphthalene-1-sulfonic acid?
The canonical SMILES for 7-[1-(dimethylamino)propan-2-yloxy]naphthalene-1-sulfonic acid is CC(CN(C)C)Oc1ccc2cccc(S(=O)(=O)O)c2c1.
What is the InChIKey of 7-[1-(dimethylamino)propan-2-yloxy]naphthalene-1-sulfonic acid?
The InChIKey is ANYGTPUIIDSKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-11(10-16(2)3)20-13-8-7-12-5-4-6-15(14(12)9-13)21(17,18)19/h4-9,11H,10H2,1-3H3,(H,17,18,19).
What are the key properties of 7-[1-(dimethylamino)propan-2-yloxy]naphthalene-1-sulfonic acid?
7-[1-(dimethylamino)propan-2-yloxy]naphthalene-1-sulfonic acid has a molecular weight of 309.39 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(dimethylamino)propan-2-yloxy]naphthalene-1-sulfonic acid is sourced from PubChem (CID 89239858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).