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

C13H18NO3S+ — CID 21044664

IUPAC1-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-2-sulfonic acid
SMILESCCC(C[N+]1=Cc2ccccc2CC1)S(=O)(=O)O
InChIInChI=1S/C13H17NO3S/c1-2-13(18(15,16)17)10-14-8-7-11-5-3-4-6-12(11)9-14/h3-6,9,13H,2,7-8,10H2,1H3/p+1
InChIKeyTWYJTXXFIRBXSQ-UHFFFAOYSA-O
MW268.36 g/mol
LogP1.34
Rot. Bonds4

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

1-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-2-sulfonic acid (PubChem CID 21044664) has the molecular formula C13H18NO3S+ and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-2-sulfonic acid.

Molecular Properties

Compound Name1-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-2-sulfonic acid
PubChem CID21044664
Molecular FormulaC13H18NO3S+
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC Name1-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-2-sulfonic acid
SMILESCCC(C[N+]1=Cc2ccccc2CC1)S(=O)(=O)O
InChIInChI=1S/C13H17NO3S/c1-2-13(18(15,16)17)10-14-8-7-11-5-3-4-6-12(11)9-14/h3-6,9,13H,2,7-8,10H2,1H3/p+1
InChIKeyTWYJTXXFIRBXSQ-UHFFFAOYSA-O
XLogP1.34
TPSA57.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-3,4-dihydroisoquinolin-2-ium;trifluoromethanesulfonate
CID 90728463
3,4-Dihydroisoquinolin-2-ium-2-ylmethyl(trimethyl)silane;trifluoromethanesulfonate
CID 10666662
n-Methyl 3,4-dihydroisoquinolinium p-toluene sulfonate
CID 10543528
3-(5-phenyl-3,6-dihydro-2H-pyridin-1-yl)propane-1-sulfonic acid
CID 11312065
3-(3,4-Dihydroisoquinolin-2-ium-2-yl)propane-1,2-disulfonate
CID 18346527
3-(3,4-Dihydroisoquinolin-2-ium-2-yl)propane-1,2-disulfonic acid
CID 18346528
4-(3,4-Dihydroisoquinolin-2-ium-2-yl)butane-1,2-disulfonate
CID 18346529
4-(3,4-Dihydroisoquinolin-2-ium-2-yl)butane-1,2-disulfonic acid
CID 18346530
3-(3,4-Dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonate
CID 18714793
3-(3,4-Dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonic acid
CID 18714794
4-(3,4-Dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonate
CID 18714796
4-(3,4-Dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonic acid
CID 18714797

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-2-sulfonic acid?
The IUPAC name of 1-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-2-sulfonic acid (CID 21044664) is 1-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-2-sulfonic acid.
What is the SMILES notation for 1-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-2-sulfonic acid?
The canonical SMILES for 1-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-2-sulfonic acid is CCC(C[N+]1=Cc2ccccc2CC1)S(=O)(=O)O.
What is the InChIKey of 1-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-2-sulfonic acid?
The InChIKey is TWYJTXXFIRBXSQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17NO3S/c1-2-13(18(15,16)17)10-14-8-7-11-5-3-4-6-12(11)9-14/h3-6,9,13H,2,7-8,10H2,1H3/p+1.
What are the key properties of 1-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-2-sulfonic acid?
1-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-2-sulfonic acid has a molecular weight of 268.36 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-2-sulfonic acid is sourced from PubChem (CID 21044664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).