bis(trifluoromethylsulfonyl)azanide;2-hexyl-3,4-dihydroisoquinolin-2-ium

C17H22F6N2O4S2 — CID 66559511

IUPACbis(trifluoromethylsulfonyl)azanide;2-hexyl-3,4-dihydroisoquinolin-2-ium
SMILESCCCCCC[N+]1=Cc2ccccc2CC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H22N.C2F6NO4S2/c1-2-3-4-7-11-16-12-10-14-8-5-6-9-15(14)13-16;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-6,8-9,13H,2-4,7,10-12H2,1H3;/q+1;-1
InChIKeyFDUBIFGEJJIEPD-UHFFFAOYSA-N
MW496.50 g/mol
LogP4.31
Rot. Bonds7

About bis(trifluoromethylsulfonyl)azanide;2-hexyl-3,4-dihydroisoquinolin-2-ium

bis(trifluoromethylsulfonyl)azanide;2-hexyl-3,4-dihydroisoquinolin-2-ium (PubChem CID 66559511) has the molecular formula C17H22F6N2O4S2 and a molecular weight of 496.50 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;2-hexyl-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;2-hexyl-3,4-dihydroisoquinolin-2-ium
PubChem CID66559511
Molecular FormulaC17H22F6N2O4S2
Molecular Weight496.50 g/mol
Exact Mass496.09
IUPAC Namebis(trifluoromethylsulfonyl)azanide;2-hexyl-3,4-dihydroisoquinolin-2-ium
SMILESCCCCCC[N+]1=Cc2ccccc2CC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H22N.C2F6NO4S2/c1-2-3-4-7-11-16-12-10-14-8-5-6-9-15(14)13-16;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-6,8-9,13H,2-4,7,10-12H2,1H3;/q+1;-1
InChIKeyFDUBIFGEJJIEPD-UHFFFAOYSA-N
XLogP4.31
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.50
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze bis(trifluoromethylsulfonyl)azanide;2-hexyl-3,4-dihydroisoquinolin-2-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl(dimethyl)(2-phenylethyl)ammonium Bis(trifluoromethanesulfonyl)imide
CID 121234255
Trifluoromethanesulfonate;1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium
CID 11100894
2-Methyl-3,4-dihydroisoquinolin-2-ium;trifluoromethanesulfonate
CID 90728463
3,4-Dihydroisoquinolin-2-ium-2-ylmethyl(trimethyl)silane;trifluoromethanesulfonate
CID 10666662
ethyl-dimethyl-(2-phenylethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 170920333
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
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
4-(3,4-Dihydroisoquinolin-2-ium-2-yl)-2-sulfobutane-1-sulfonate
CID 59088227

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;2-hexyl-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;2-hexyl-3,4-dihydroisoquinolin-2-ium (CID 66559511) is bis(trifluoromethylsulfonyl)azanide;2-hexyl-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;2-hexyl-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;2-hexyl-3,4-dihydroisoquinolin-2-ium is CCCCCC[N+]1=Cc2ccccc2CC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;2-hexyl-3,4-dihydroisoquinolin-2-ium?
The InChIKey is FDUBIFGEJJIEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N.C2F6NO4S2/c1-2-3-4-7-11-16-12-10-14-8-5-6-9-15(14)13-16;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-6,8-9,13H,2-4,7,10-12H2,1H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;2-hexyl-3,4-dihydroisoquinolin-2-ium?
bis(trifluoromethylsulfonyl)azanide;2-hexyl-3,4-dihydroisoquinolin-2-ium has a molecular weight of 496.50 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;2-hexyl-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 66559511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).