3-[3-(3-iodopropyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid

C11H17INO3S+ — CID 20582448

IUPAC3-[3-(3-iodopropyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCC[n+]1cccc(CCCI)c1
InChIInChI=1S/C11H16INO3S/c12-6-1-4-11-5-2-7-13(10-11)8-3-9-17(14,15)16/h2,5,7,10H,1,3-4,6,8-9H2/p+1
InChIKeyBBGCVEGMKVJSFA-UHFFFAOYSA-O
MW370.23 g/mol
LogP1.62
Rot. Bonds7

About 3-[3-(3-iodopropyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid

3-[3-(3-iodopropyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 20582448) has the molecular formula C11H17INO3S+ and a molecular weight of 370.23 g/mol. Its IUPAC name is 3-[3-(3-iodopropyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[3-(3-iodopropyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid
PubChem CID20582448
Molecular FormulaC11H17INO3S+
Molecular Weight370.23 g/mol
Exact Mass370.00
IUPAC Name3-[3-(3-iodopropyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCC[n+]1cccc(CCCI)c1
InChIInChI=1S/C11H16INO3S/c12-6-1-4-11-5-2-7-13(10-11)8-3-9-17(14,15)16/h2,5,7,10H,1,3-4,6,8-9H2/p+1
InChIKeyBBGCVEGMKVJSFA-UHFFFAOYSA-O
XLogP1.62
TPSA58.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 3-[3-(3-iodopropyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[3-(3-iodopropyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid (CID 20582448) is 3-[3-(3-iodopropyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[3-(3-iodopropyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[3-(3-iodopropyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid is O=S(=O)(O)CCC[n+]1cccc(CCCI)c1.
What is the InChIKey of 3-[3-(3-iodopropyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid?
The InChIKey is BBGCVEGMKVJSFA-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H16INO3S/c12-6-1-4-11-5-2-7-13(10-11)8-3-9-17(14,15)16/h2,5,7,10H,1,3-4,6,8-9H2/p+1.
What are the key properties of 3-[3-(3-iodopropyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid?
3-[3-(3-iodopropyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 370.23 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-iodopropyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 20582448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).