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

C13H17NO3S — CID 21044663

IUPAC1-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-2-sulfonate
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
InChIKeyTWYJTXXFIRBXSQ-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.00
Rot. Bonds4

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

1-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-2-sulfonate (PubChem CID 21044663) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-2-sulfonate.

Molecular Properties

Compound Name1-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-2-sulfonate
PubChem CID21044663
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name1-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-2-sulfonate
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
InChIKeyTWYJTXXFIRBXSQ-UHFFFAOYSA-N
XLogP1.00
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[Dimethyl(2-phenylethyl)azaniumyl]butane-1-sulfonate
CID 10541152
2-Methyl-3,4-dihydroisoquinolin-2-ium;trifluoromethanesulfonate
CID 90728463
(NE)-2-methyl-N-[(2-methylphenyl)methylidene]propane-2-sulfonamide
CID 135073249
3,4-Dihydroisoquinolin-2-ium-2-ylmethyl(trimethyl)silane;trifluoromethanesulfonate
CID 10666662
Bis(trifluoromethylsulfonyl)azanide;2-hexyl-3,4-dihydroisoquinolin-2-ium
CID 66559511
1-[(2-Methylbenzyl)sulfonyl]piperidine
CID 17741259
3-[Dimethyl(2-phenylethyl)azaniumyl]propane-1-sulfonate
CID 21636511
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

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-2-sulfonate?
The IUPAC name of 1-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-2-sulfonate (CID 21044663) is 1-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-2-sulfonate.
What is the SMILES notation for 1-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-2-sulfonate?
The canonical SMILES for 1-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-2-sulfonate 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-sulfonate?
The InChIKey is TWYJTXXFIRBXSQ-UHFFFAOYSA-N. 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.
What are the key properties of 1-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-2-sulfonate?
1-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-2-sulfonate has a molecular weight of 267.35 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-2-sulfonate is sourced from PubChem (CID 21044663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).