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

C13H17NO3S — CID 18714796

IUPAC4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonate
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
InChIKeyQSESEPPQJWMEKE-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.00
Rot. Bonds5

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

4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonate (PubChem CID 18714796) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonate.

Molecular Properties

Compound Name4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonate
PubChem CID18714796
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonate
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
InChIKeyQSESEPPQJWMEKE-UHFFFAOYSA-N
XLogP1.00
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

2-Methyl-3,4-dihydroisoquinolin-2-ium;trifluoromethanesulfonate
CID 90728463
3,4-Dihydroisoquinolin-2-ium-2-ylmethyl(trimethyl)silane;trifluoromethanesulfonate
CID 10666662
Bis(trifluoromethylsulfonyl)azanide;2-hexyl-3,4-dihydroisoquinolin-2-ium
CID 66559511
n-Methyl 3,4-dihydroisoquinolinium p-toluene sulfonate
CID 10543528
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-sulfonic acid
CID 18714797
2-Octyl-3,4-dihydroisoquinolin-2-ium
CID 18957508

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonate?
The IUPAC name of 4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonate (CID 18714796) is 4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonate.
What is the SMILES notation for 4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonate?
The canonical SMILES for 4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonate is O=S(=O)([O-])CCCC[N+]1=Cc2ccccc2CC1.
What is the InChIKey of 4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonate?
The InChIKey is QSESEPPQJWMEKE-UHFFFAOYSA-N. 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.
What are the key properties of 4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonate?
4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonate has a molecular weight of 267.35 g/mol, XLogP of 1.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonate is sourced from PubChem (CID 18714796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).