benzyl(trimethyl)azanium;1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-2-enoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonate

C28H36F5NO7S — CID 118160962

IUPACbenzyl(trimethyl)azanium;1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-2-enoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonate
SMILESC=CC(=O)OC1(C)C2CC3CC1CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.C[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C18H21F5O7S.C10H16N/c1-3-12(24)30-15(2)10-4-9-5-11(15)8-16(6-9,7-10)14(25)29-13(17(19,20)21)18(22,23)31(26,27)28;1-11(2,3)9-10-7-5-4-6-8-10/h3,9-11,13H,1,4-8H2,2H3,(H,26,27,28);4-8H,9H2,1-3H3/q;+1/p-1
InChIKeyWBTPKTRYCCLQDR-UHFFFAOYSA-M
MW625.65 g/mol
LogP4.81
Rot. Bonds8

About benzyl(trimethyl)azanium;1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-2-enoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonate

benzyl(trimethyl)azanium;1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-2-enoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonate (PubChem CID 118160962) has the molecular formula C28H36F5NO7S and a molecular weight of 625.65 g/mol. Its IUPAC name is benzyl(trimethyl)azanium;1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-2-enoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonate.

Molecular Properties

Compound Namebenzyl(trimethyl)azanium;1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-2-enoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonate
PubChem CID118160962
Molecular FormulaC28H36F5NO7S
Molecular Weight625.65 g/mol
Exact Mass625.21
IUPAC Namebenzyl(trimethyl)azanium;1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-2-enoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonate
SMILESC=CC(=O)OC1(C)C2CC3CC1CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.C[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C18H21F5O7S.C10H16N/c1-3-12(24)30-15(2)10-4-9-5-11(15)8-16(6-9,7-10)14(25)29-13(17(19,20)21)18(22,23)31(26,27)28;1-11(2,3)9-10-7-5-4-6-8-10/h3,9-11,13H,1,4-8H2,2H3,(H,26,27,28);4-8H,9H2,1-3H3/q;+1/p-1
InChIKeyWBTPKTRYCCLQDR-UHFFFAOYSA-M
XLogP4.81
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.65
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-2-enoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonate
CID 140678006
tris(benzyl(trimethyl)azanium);2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-[4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate);tetrabutylazanium;3,3,3-trifluoro-2-prop-2-enoyloxypropane-1-sulfonate
CID 162156388
bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);barium(2+)
CID 140909729
1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-1-enoxyadamantane-1-carbonyl)oxypropane-1-sulfonic acid
CID 159002475
bis(2-[3-(adamantane-1-carbonylamino)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(benzyl(trimethyl)azanium);tert-butyl 3-(adamantane-1-carbonylamino)propanoate;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate;bis(triphenylsulfanium);chloride
CID 159062582
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;triphenylsulfanium
CID 160719824
benzyl(trimethyl)azanium;2-(4-ethenylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 118161009
1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;5-phenyl-10H-phenothiazin-5-ium
CID 159318178
2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 86664293
bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);methyl 4-(N-[4-(thiolan-1-ium-1-yl)phenyl]anilino)benzoate;4-(N-[4-(thiolan-1-ium-1-yl)phenyl]anilino)benzoic acid
CID 159945677
2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 162262655
(2,5-dimethyl-2-adamantyl) prop-2-enoate
CID 58844013

Frequently Asked Questions

What is the IUPAC name of benzyl(trimethyl)azanium;1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-2-enoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonate?
The IUPAC name of benzyl(trimethyl)azanium;1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-2-enoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonate (CID 118160962) is benzyl(trimethyl)azanium;1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-2-enoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonate.
What is the SMILES notation for benzyl(trimethyl)azanium;1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-2-enoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonate?
The canonical SMILES for benzyl(trimethyl)azanium;1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-2-enoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonate is C=CC(=O)OC1(C)C2CC3CC1CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.C[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl(trimethyl)azanium;1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-2-enoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonate?
The InChIKey is WBTPKTRYCCLQDR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21F5O7S.C10H16N/c1-3-12(24)30-15(2)10-4-9-5-11(15)8-16(6-9,7-10)14(25)29-13(17(19,20)21)18(22,23)31(26,27)28;1-11(2,3)9-10-7-5-4-6-8-10/h3,9-11,13H,1,4-8H2,2H3,(H,26,27,28);4-8H,9H2,1-3H3/q;+1/p-1.
What are the key properties of benzyl(trimethyl)azanium;1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-2-enoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonate?
benzyl(trimethyl)azanium;1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-2-enoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonate has a molecular weight of 625.65 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(trimethyl)azanium;1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-2-enoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonate is sourced from PubChem (CID 118160962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).