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

C19H29NO3S — CID 174748262

IUPAC1-(3,4-dihydroisoquinolin-1-yl)decane-2-sulfonic acid
SMILESCCCCCCCCC(CC1=NCCc2ccccc21)S(=O)(=O)O
InChIInChI=1S/C19H29NO3S/c1-2-3-4-5-6-7-11-17(24(21,22)23)15-19-18-12-9-8-10-16(18)13-14-20-19/h8-10,12,17H,2-7,11,13-15H2,1H3,(H,21,22,23)
InChIKeyAXZBOXGDSHVQNT-UHFFFAOYSA-N
MW351.51 g/mol
LogP4.43
Rot. Bonds10

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

1-(3,4-dihydroisoquinolin-1-yl)decane-2-sulfonic acid (PubChem CID 174748262) has the molecular formula C19H29NO3S and a molecular weight of 351.51 g/mol. Its IUPAC name is 1-(3,4-dihydroisoquinolin-1-yl)decane-2-sulfonic acid.

Molecular Properties

Compound Name1-(3,4-dihydroisoquinolin-1-yl)decane-2-sulfonic acid
PubChem CID174748262
Molecular FormulaC19H29NO3S
Molecular Weight351.51 g/mol
Exact Mass351.19
IUPAC Name1-(3,4-dihydroisoquinolin-1-yl)decane-2-sulfonic acid
SMILESCCCCCCCCC(CC1=NCCc2ccccc21)S(=O)(=O)O
InChIInChI=1S/C19H29NO3S/c1-2-3-4-5-6-7-11-17(24(21,22)23)15-19-18-12-9-8-10-16(18)13-14-20-19/h8-10,12,17H,2-7,11,13-15H2,1H3,(H,21,22,23)
InChIKeyAXZBOXGDSHVQNT-UHFFFAOYSA-N
XLogP4.43
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(3,4-dihydroisoquinolin-1-yl)decane-2-sulfonic acid?
The IUPAC name of 1-(3,4-dihydroisoquinolin-1-yl)decane-2-sulfonic acid (CID 174748262) is 1-(3,4-dihydroisoquinolin-1-yl)decane-2-sulfonic acid.
What is the SMILES notation for 1-(3,4-dihydroisoquinolin-1-yl)decane-2-sulfonic acid?
The canonical SMILES for 1-(3,4-dihydroisoquinolin-1-yl)decane-2-sulfonic acid is CCCCCCCCC(CC1=NCCc2ccccc21)S(=O)(=O)O.
What is the InChIKey of 1-(3,4-dihydroisoquinolin-1-yl)decane-2-sulfonic acid?
The InChIKey is AXZBOXGDSHVQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3S/c1-2-3-4-5-6-7-11-17(24(21,22)23)15-19-18-12-9-8-10-16(18)13-14-20-19/h8-10,12,17H,2-7,11,13-15H2,1H3,(H,21,22,23).
What are the key properties of 1-(3,4-dihydroisoquinolin-1-yl)decane-2-sulfonic acid?
1-(3,4-dihydroisoquinolin-1-yl)decane-2-sulfonic acid has a molecular weight of 351.51 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroisoquinolin-1-yl)decane-2-sulfonic acid is sourced from PubChem (CID 174748262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).