benzyl(trimethyl)azanium;bis(bis(2,6-difluorophenyl)-phenylsulfanium);carbanide;bis(1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate);trifluoromethanesulfonate

C79H84F17NO15S5-2 — CID 157214609

IUPACbenzyl(trimethyl)azanium;bis(bis(2,6-difluorophenyl)-phenylsulfanium);carbanide;bis(1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate);trifluoromethanesulfonate
SMILESC[N+](C)(C)Cc1ccccc1.Fc1cccc(F)c1[S+](c1ccccc1)c1c(F)cccc1F.Fc1cccc(F)c1[S+](c1ccccc1)c1c(F)cccc1F.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.O=S(=O)([O-])C(F)(F)F.[CH3-].[CH3-]
InChIInChI=1S/2C18H11F4S.2C15H21F3O6S.C10H16N.CHF3O3S.2CH3/c2*19-13-8-4-9-14(20)17(13)23(12-6-2-1-3-7-12)18-15(21)10-5-11-16(18)22;2*16-11(15(17,18)25(21,22)23)1-2-24-12(19)13-4-9-3-10(5-13)7-14(20,6-9)8-13;1-11(2,3)9-10-7-5-4-6-8-10;2-1(3,4)8(5,6)7;;/h2*1-11H;2*9-11,20H,1-8H2,(H,21,22,23);4-8H,9H2,1-3H3;(H,5,6,7);2*1H3/q2*+1;;;+1;;2*-1/p-3
InChIKeyASGSAXQMMVTKPP-UHFFFAOYSA-K
MW1770.83 g/mol
LogP16.98
Rot. Bonds20

About benzyl(trimethyl)azanium;bis(bis(2,6-difluorophenyl)-phenylsulfanium);carbanide;bis(1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate);trifluoromethanesulfonate

benzyl(trimethyl)azanium;bis(bis(2,6-difluorophenyl)-phenylsulfanium);carbanide;bis(1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate);trifluoromethanesulfonate (PubChem CID 157214609) has the molecular formula C79H84F17NO15S5-2 and a molecular weight of 1770.83 g/mol. Its IUPAC name is benzyl(trimethyl)azanium;bis(bis(2,6-difluorophenyl)-phenylsulfanium);carbanide;bis(1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate);trifluoromethanesulfonate.

Molecular Properties

Compound Namebenzyl(trimethyl)azanium;bis(bis(2,6-difluorophenyl)-phenylsulfanium);carbanide;bis(1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate);trifluoromethanesulfonate
PubChem CID157214609
Molecular FormulaC79H84F17NO15S5-2
Molecular Weight1770.83 g/mol
Exact Mass1769.42
IUPAC Namebenzyl(trimethyl)azanium;bis(bis(2,6-difluorophenyl)-phenylsulfanium);carbanide;bis(1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate);trifluoromethanesulfonate
SMILESC[N+](C)(C)Cc1ccccc1.Fc1cccc(F)c1[S+](c1ccccc1)c1c(F)cccc1F.Fc1cccc(F)c1[S+](c1ccccc1)c1c(F)cccc1F.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.O=S(=O)([O-])C(F)(F)F.[CH3-].[CH3-]
InChIInChI=1S/2C18H11F4S.2C15H21F3O6S.C10H16N.CHF3O3S.2CH3/c2*19-13-8-4-9-14(20)17(13)23(12-6-2-1-3-7-12)18-15(21)10-5-11-16(18)22;2*16-11(15(17,18)25(21,22)23)1-2-24-12(19)13-4-9-3-10(5-13)7-14(20,6-9)8-13;1-11(2,3)9-10-7-5-4-6-8-10;2-1(3,4)8(5,6)7;;/h2*1-11H;2*9-11,20H,1-8H2,(H,21,22,23);4-8H,9H2,1-3H3;(H,5,6,7);2*1H3/q2*+1;;;+1;;2*-1/p-3
InChIKeyASGSAXQMMVTKPP-UHFFFAOYSA-K
XLogP16.98
TPSA264.66 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001770.83
LogP ≤ 516.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl(trimethyl)azanium;bis(bis(2,6-difluorophenyl)-phenylsulfanium);carbanide;bis(1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate);trifluoromethanesulfonate?
The IUPAC name of benzyl(trimethyl)azanium;bis(bis(2,6-difluorophenyl)-phenylsulfanium);carbanide;bis(1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate);trifluoromethanesulfonate (CID 157214609) is benzyl(trimethyl)azanium;bis(bis(2,6-difluorophenyl)-phenylsulfanium);carbanide;bis(1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate);trifluoromethanesulfonate.
What is the SMILES notation for benzyl(trimethyl)azanium;bis(bis(2,6-difluorophenyl)-phenylsulfanium);carbanide;bis(1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate);trifluoromethanesulfonate?
The canonical SMILES for benzyl(trimethyl)azanium;bis(bis(2,6-difluorophenyl)-phenylsulfanium);carbanide;bis(1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate);trifluoromethanesulfonate is C[N+](C)(C)Cc1ccccc1.Fc1cccc(F)c1[S+](c1ccccc1)c1c(F)cccc1F.Fc1cccc(F)c1[S+](c1ccccc1)c1c(F)cccc1F.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.O=S(=O)([O-])C(F)(F)F.[CH3-].[CH3-].
What is the InChIKey of benzyl(trimethyl)azanium;bis(bis(2,6-difluorophenyl)-phenylsulfanium);carbanide;bis(1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate);trifluoromethanesulfonate?
The InChIKey is ASGSAXQMMVTKPP-UHFFFAOYSA-K. The full InChI is InChI=1S/2C18H11F4S.2C15H21F3O6S.C10H16N.CHF3O3S.2CH3/c2*19-13-8-4-9-14(20)17(13)23(12-6-2-1-3-7-12)18-15(21)10-5-11-16(18)22;2*16-11(15(17,18)25(21,22)23)1-2-24-12(19)13-4-9-3-10(5-13)7-14(20,6-9)8-13;1-11(2,3)9-10-7-5-4-6-8-10;2-1(3,4)8(5,6)7;;/h2*1-11H;2*9-11,20H,1-8H2,(H,21,22,23);4-8H,9H2,1-3H3;(H,5,6,7);2*1H3/q2*+1;;;+1;;2*-1/p-3.
What are the key properties of benzyl(trimethyl)azanium;bis(bis(2,6-difluorophenyl)-phenylsulfanium);carbanide;bis(1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate);trifluoromethanesulfonate?
benzyl(trimethyl)azanium;bis(bis(2,6-difluorophenyl)-phenylsulfanium);carbanide;bis(1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate);trifluoromethanesulfonate has a molecular weight of 1770.83 g/mol, XLogP of 16.98, 20 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(trimethyl)azanium;bis(bis(2,6-difluorophenyl)-phenylsulfanium);carbanide;bis(1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate);trifluoromethanesulfonate is sourced from PubChem (CID 157214609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).