3,4-dihydroisoquinolin-2-ium-2-ylmethyl(trimethyl)silane;trifluoromethanesulfonate

C14H20F3NO3SSi — CID 10666662

IUPAC3,4-dihydroisoquinolin-2-ium-2-ylmethyl(trimethyl)silane;trifluoromethanesulfonate
SMILESC[Si](C)(C)C[N+]1=Cc2ccccc2CC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H20NSi.CHF3O3S/c1-15(2,3)11-14-9-8-12-6-4-5-7-13(12)10-14;2-1(3,4)8(5,6)7/h4-7,10H,8-9,11H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyCUUJJJDXBCNFIV-UHFFFAOYSA-M
MW367.47 g/mol
LogP2.60
Rot. Bonds2

About 3,4-dihydroisoquinolin-2-ium-2-ylmethyl(trimethyl)silane;trifluoromethanesulfonate

3,4-dihydroisoquinolin-2-ium-2-ylmethyl(trimethyl)silane;trifluoromethanesulfonate (PubChem CID 10666662) has the molecular formula C14H20F3NO3SSi and a molecular weight of 367.47 g/mol. Its IUPAC name is 3,4-dihydroisoquinolin-2-ium-2-ylmethyl(trimethyl)silane;trifluoromethanesulfonate.

Molecular Properties

Compound Name3,4-dihydroisoquinolin-2-ium-2-ylmethyl(trimethyl)silane;trifluoromethanesulfonate
PubChem CID10666662
Molecular FormulaC14H20F3NO3SSi
Molecular Weight367.47 g/mol
Exact Mass367.09
IUPAC Name3,4-dihydroisoquinolin-2-ium-2-ylmethyl(trimethyl)silane;trifluoromethanesulfonate
SMILESC[Si](C)(C)C[N+]1=Cc2ccccc2CC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H20NSi.CHF3O3S/c1-15(2,3)11-14-9-8-12-6-4-5-7-13(12)10-14;2-1(3,4)8(5,6)7/h4-7,10H,8-9,11H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyCUUJJJDXBCNFIV-UHFFFAOYSA-M
XLogP2.60
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 3,4-dihydroisoquinolin-2-ium-2-ylmethyl(trimethyl)silane;trifluoromethanesulfonate with MolForge

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Related Compounds

Trifluoromethanesulfonate;1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium
CID 11100894
(E)-benzylidene-methyl-(trimethylsilylmethyl)azanium;trifluoromethanesulfonate
CID 134877666
2-Methyl-3,4-dihydroisoquinolin-2-ium;trifluoromethanesulfonate
CID 90728463
Bis(trifluoromethylsulfonyl)azanide;2-hexyl-3,4-dihydroisoquinolin-2-ium
CID 66559511
3-(3,4-Dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonate
CID 18714793
4-(3,4-Dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonate
CID 18714796
1-(3,4-Dihydroisoquinolin-2-ium-2-yl)butane-2-sulfonate
CID 21044663
Hydron;2-methyl-3,4-dihydroisoquinolin-2-ium;sulfate
CID 66604631
1-(3,4-Dihydroisoquinolin-2-ium-2-yl)decane-2-sulfonate
CID 172778416
3,4-Dihydroisoquinolin-2-ium-2-ylmethyl(trimethyl)silane
CID 10666663
1-(3,4-Dihydroisoquinolin-2-ium-2-yl)butane-2-sulfonic acid
CID 21044664

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroisoquinolin-2-ium-2-ylmethyl(trimethyl)silane;trifluoromethanesulfonate?
The IUPAC name of 3,4-dihydroisoquinolin-2-ium-2-ylmethyl(trimethyl)silane;trifluoromethanesulfonate (CID 10666662) is 3,4-dihydroisoquinolin-2-ium-2-ylmethyl(trimethyl)silane;trifluoromethanesulfonate.
What is the SMILES notation for 3,4-dihydroisoquinolin-2-ium-2-ylmethyl(trimethyl)silane;trifluoromethanesulfonate?
The canonical SMILES for 3,4-dihydroisoquinolin-2-ium-2-ylmethyl(trimethyl)silane;trifluoromethanesulfonate is C[Si](C)(C)C[N+]1=Cc2ccccc2CC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3,4-dihydroisoquinolin-2-ium-2-ylmethyl(trimethyl)silane;trifluoromethanesulfonate?
The InChIKey is CUUJJJDXBCNFIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20NSi.CHF3O3S/c1-15(2,3)11-14-9-8-12-6-4-5-7-13(12)10-14;2-1(3,4)8(5,6)7/h4-7,10H,8-9,11H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 3,4-dihydroisoquinolin-2-ium-2-ylmethyl(trimethyl)silane;trifluoromethanesulfonate?
3,4-dihydroisoquinolin-2-ium-2-ylmethyl(trimethyl)silane;trifluoromethanesulfonate has a molecular weight of 367.47 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroisoquinolin-2-ium-2-ylmethyl(trimethyl)silane;trifluoromethanesulfonate is sourced from PubChem (CID 10666662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).