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

C111H135ClF15N5O19S5 — CID 159062582

IUPACbis(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
SMILESCC(C)(C)OC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2.C[N+](C)(C)Cc1ccccc1.C[N+](C)(C)Cc1ccccc1.O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)C(O)C(F)(F)F.[Cl-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H29NO3.2C18H15S.2C17H22F5NO6S.2C10H16N.C3H3F5O4S.ClH/c1-17(2,3)22-15(20)4-5-19-16(21)18-9-12-6-13(10-18)8-14(7-12)11-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*18-16(19,20)13(17(21,22)30(26,27)28)29-12(24)1-2-23-14(25)15-6-9-3-10(7-15)5-11(4-9)8-15;2*1-11(2,3)9-10-7-5-4-6-8-10;4-2(5,6)1(9)3(7,8)13(10,11)12;/h12-14H,4-11H2,1-3H3,(H,19,21);2*1-15H;2*9-11,13H,1-8H2,(H,23,25)(H,26,27,28);2*4-8H,9H2,1-3H3;1,9H,(H,10,11,12);1H/q;2*+1;;;2*+1;;/p-4
InChIKeyJKHMQIXSXHFGNE-UHFFFAOYSA-J
MW2324.07 g/mol
LogP18.09
Rot. Bonds30

About 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

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 (PubChem CID 159062582) has the molecular formula C111H135ClF15N5O19S5 and a molecular weight of 2324.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID159062582
Molecular FormulaC111H135ClF15N5O19S5
Molecular Weight2324.07 g/mol
Exact Mass2321.78
IUPAC Namebis(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
SMILESCC(C)(C)OC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2.C[N+](C)(C)Cc1ccccc1.C[N+](C)(C)Cc1ccccc1.O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)C(O)C(F)(F)F.[Cl-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H29NO3.2C18H15S.2C17H22F5NO6S.2C10H16N.C3H3F5O4S.ClH/c1-17(2,3)22-15(20)4-5-19-16(21)18-9-12-6-13(10-18)8-14(7-12)11-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*18-16(19,20)13(17(21,22)30(26,27)28)29-12(24)1-2-23-14(25)15-6-9-3-10(7-15)5-11(4-9)8-15;2*1-11(2,3)9-10-7-5-4-6-8-10;4-2(5,6)1(9)3(7,8)13(10,11)12;/h12-14H,4-11H2,1-3H3,(H,19,21);2*1-15H;2*9-11,13H,1-8H2,(H,23,25)(H,26,27,28);2*4-8H,9H2,1-3H3;1,9H,(H,10,11,12);1H/q;2*+1;;;2*+1;;/p-4
InChIKeyJKHMQIXSXHFGNE-UHFFFAOYSA-J
XLogP18.09
TPSA358.03 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds30
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002324.07
LogP ≤ 518.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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'}

Analyze 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 with MolForge

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Related Compounds

benzyl(trimethyl)azanium;1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-2-enoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonate
CID 118160962
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;triphenylsulfanium
CID 160719824
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2,2,4,4,4-pentafluorobutane-1-sulfonate;bis(triphenylsulfanium)
CID 159550523
bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);barium(2+)
CID 140909729
benzyl(trimethyl)azanium;2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 86664299
2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-hydroxyphenyl)-(10-methyl-9-oxoacridin-2-yl)sulfanium
CID 160876915
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 8601927
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
2-(4-butan-2-ylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;triphenylsulfanium
CID 157169705
2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;dimethyl(phenyl)sulfanium
CID 158104341
(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl) 3-(adamantane-1-carbonylamino)propanoate
CID 55392170
bis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;bis(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium
CID 160647258

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2.C[N+](C)(C)Cc1ccccc1.C[N+](C)(C)Cc1ccccc1.O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)C(O)C(F)(F)F.[Cl-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is JKHMQIXSXHFGNE-UHFFFAOYSA-J. The full InChI is InChI=1S/C18H29NO3.2C18H15S.2C17H22F5NO6S.2C10H16N.C3H3F5O4S.ClH/c1-17(2,3)22-15(20)4-5-19-16(21)18-9-12-6-13(10-18)8-14(7-12)11-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*18-16(19,20)13(17(21,22)30(26,27)28)29-12(24)1-2-23-14(25)15-6-9-3-10(7-15)5-11(4-9)8-15;2*1-11(2,3)9-10-7-5-4-6-8-10;4-2(5,6)1(9)3(7,8)13(10,11)12;/h12-14H,4-11H2,1-3H3,(H,19,21);2*1-15H;2*9-11,13H,1-8H2,(H,23,25)(H,26,27,28);2*4-8H,9H2,1-3H3;1,9H,(H,10,11,12);1H/q;2*+1;;;2*+1;;/p-4.
What are the key properties of 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?
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 has a molecular weight of 2324.07 g/mol, XLogP of 18.09, 30 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159062582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).