4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonic acid

C13H18NO3S+ — CID 18714797

IUPAC4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCC[N+]1=Cc2ccccc2CC1
InChIInChI=1S/C13H17NO3S/c15-18(16,17)10-4-3-8-14-9-7-12-5-1-2-6-13(12)11-14/h1-2,5-6,11H,3-4,7-10H2/p+1
InChIKeyQSESEPPQJWMEKE-UHFFFAOYSA-O
MW268.36 g/mol
LogP1.34
Rot. Bonds5

About 4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonic acid

4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonic acid (PubChem CID 18714797) has the molecular formula C13H18NO3S+ and a molecular weight of 268.36 g/mol. Its IUPAC name is 4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonic acid
PubChem CID18714797
Molecular FormulaC13H18NO3S+
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC Name4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCC[N+]1=Cc2ccccc2CC1
InChIInChI=1S/C13H17NO3S/c15-18(16,17)10-4-3-8-14-9-7-12-5-1-2-6-13(12)11-14/h1-2,5-6,11H,3-4,7-10H2/p+1
InChIKeyQSESEPPQJWMEKE-UHFFFAOYSA-O
XLogP1.34
TPSA57.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonic acid?
The IUPAC name of 4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonic acid (CID 18714797) is 4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonic acid is O=S(=O)(O)CCCC[N+]1=Cc2ccccc2CC1.
What is the InChIKey of 4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonic acid?
The InChIKey is QSESEPPQJWMEKE-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17NO3S/c15-18(16,17)10-4-3-8-14-9-7-12-5-1-2-6-13(12)11-14/h1-2,5-6,11H,3-4,7-10H2/p+1.
What are the key properties of 4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonic acid?
4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonic acid has a molecular weight of 268.36 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonic acid is sourced from PubChem (CID 18714797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).