1-acridin-10-ium-10-ylpropane-1-sulfonic acid

C16H16NO3S+ — CID 19939028

IUPAC1-acridin-10-ium-10-ylpropane-1-sulfonic acid
SMILESCCC([n+]1c2ccccc2cc2ccccc21)S(=O)(=O)O
InChIInChI=1S/C16H15NO3S/c1-2-16(21(18,19)20)17-14-9-5-3-7-12(14)11-13-8-4-6-10-15(13)17/h3-11,16H,2H2,1H3/p+1
InChIKeyADRYYBJVNUYJSI-UHFFFAOYSA-O
MW302.38 g/mol
LogP3.08
Rot. Bonds3

About 1-acridin-10-ium-10-ylpropane-1-sulfonic acid

1-acridin-10-ium-10-ylpropane-1-sulfonic acid (PubChem CID 19939028) has the molecular formula C16H16NO3S+ and a molecular weight of 302.38 g/mol. Its IUPAC name is 1-acridin-10-ium-10-ylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1-acridin-10-ium-10-ylpropane-1-sulfonic acid
PubChem CID19939028
Molecular FormulaC16H16NO3S+
Molecular Weight302.38 g/mol
Exact Mass302.08
IUPAC Name1-acridin-10-ium-10-ylpropane-1-sulfonic acid
SMILESCCC([n+]1c2ccccc2cc2ccccc21)S(=O)(=O)O
InChIInChI=1S/C16H15NO3S/c1-2-16(21(18,19)20)17-14-9-5-3-7-12(14)11-13-8-4-6-10-15(13)17/h3-11,16H,2H2,1H3/p+1
InChIKeyADRYYBJVNUYJSI-UHFFFAOYSA-O
XLogP3.08
TPSA58.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_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 1-acridin-10-ium-10-ylpropane-1-sulfonic acid?
The IUPAC name of 1-acridin-10-ium-10-ylpropane-1-sulfonic acid (CID 19939028) is 1-acridin-10-ium-10-ylpropane-1-sulfonic acid.
What is the SMILES notation for 1-acridin-10-ium-10-ylpropane-1-sulfonic acid?
The canonical SMILES for 1-acridin-10-ium-10-ylpropane-1-sulfonic acid is CCC([n+]1c2ccccc2cc2ccccc21)S(=O)(=O)O.
What is the InChIKey of 1-acridin-10-ium-10-ylpropane-1-sulfonic acid?
The InChIKey is ADRYYBJVNUYJSI-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15NO3S/c1-2-16(21(18,19)20)17-14-9-5-3-7-12(14)11-13-8-4-6-10-15(13)17/h3-11,16H,2H2,1H3/p+1.
What are the key properties of 1-acridin-10-ium-10-ylpropane-1-sulfonic acid?
1-acridin-10-ium-10-ylpropane-1-sulfonic acid has a molecular weight of 302.38 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acridin-10-ium-10-ylpropane-1-sulfonic acid is sourced from PubChem (CID 19939028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).