anthracen-9-ylmethyl-[3-(3,5-dimethylbenzoyl)oxypropyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate

C52H60F3NO13S — CID 11366642

IUPACanthracen-9-ylmethyl-[3-(3,5-dimethylbenzoyl)oxypropyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate
SMILESCc1cc(C)cc(C(=O)OCCC[NH2+]Cc2c3ccccc3cc3ccccc23)c1.O=S(=O)([O-])C(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C27H27NO2.C24H32O8.CHF3O3S/c1-19-14-20(2)16-23(15-19)27(29)30-13-7-12-28-18-26-24-10-5-3-8-21(24)17-22-9-4-6-11-25(22)26;1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;2-1(3,4)8(5,6)7/h3-6,8-11,14-17,28H,7,12-13,18H2,1-2H3;1-8H,9-20H2;(H,5,6,7)
InChIKeyFRBPQGRHBFQGHJ-UHFFFAOYSA-N
MW996.11 g/mol
LogP7.95
Rot. Bonds7

About anthracen-9-ylmethyl-[3-(3,5-dimethylbenzoyl)oxypropyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate

anthracen-9-ylmethyl-[3-(3,5-dimethylbenzoyl)oxypropyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate (PubChem CID 11366642) has the molecular formula C52H60F3NO13S and a molecular weight of 996.11 g/mol. Its IUPAC name is anthracen-9-ylmethyl-[3-(3,5-dimethylbenzoyl)oxypropyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate.

Molecular Properties

Compound Nameanthracen-9-ylmethyl-[3-(3,5-dimethylbenzoyl)oxypropyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate
PubChem CID11366642
Molecular FormulaC52H60F3NO13S
Molecular Weight996.11 g/mol
Exact Mass995.37
IUPAC Nameanthracen-9-ylmethyl-[3-(3,5-dimethylbenzoyl)oxypropyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate
SMILESCc1cc(C)cc(C(=O)OCCC[NH2+]Cc2c3ccccc3cc3ccccc23)c1.O=S(=O)([O-])C(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C27H27NO2.C24H32O8.CHF3O3S/c1-19-14-20(2)16-23(15-19)27(29)30-13-7-12-28-18-26-24-10-5-3-8-21(24)17-22-9-4-6-11-25(22)26;1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;2-1(3,4)8(5,6)7/h3-6,8-11,14-17,28H,7,12-13,18H2,1-2H3;1-8H,9-20H2;(H,5,6,7)
InChIKeyFRBPQGRHBFQGHJ-UHFFFAOYSA-N
XLogP7.95
TPSA173.95 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.11
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[4-[[[3-[(4-Methoxycarbonylphenyl)methoxy]-2,2-dimethylpropyl]-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 25150556
[2-(1,2,3,6-Tetrahydropyridin-4-yl)-4-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]methyl naphthalene-1-carboxylate
CID 10164810
[2-(1,2,3,6-Tetrahydropyridin-4-yl)-4-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]methyl naphthalene-2-carboxylate
CID 69845934
methyl 5-[(2R,4S)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate
CID 71730342
methyl 5-[(2S,4R)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate
CID 71730477
methyl 5-[2-[2-[1-(4-fluoronaphthalen-1-yl)ethylamino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate
CID 78161774
methyl 5-[2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate
CID 89767458
methyl 5-[(2R,4R)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate
CID 89767823
propan-2-yl 4-[3-[1-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]naphthalen-1-yl]-2-(trifluoromethyl)benzoate
CID 117929270
methyl 2-fluoro-5-[3-[[[(1R)-1-[3-(2-methoxyethoxy)phenyl]ethyl]amino]methyl]naphthalen-1-yl]benzoate
CID 117936113
propan-2-yl 5-[3-[1-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]naphthalen-1-yl]-2-(trifluoromethyl)benzoate
CID 117936181
methyl 5-[3-[[[(1R)-1-[3-(2,2-difluoroethoxy)phenyl]ethyl]amino]methyl]naphthalen-1-yl]-2-methylbenzoate
CID 122427649

Frequently Asked Questions

What is the IUPAC name of anthracen-9-ylmethyl-[3-(3,5-dimethylbenzoyl)oxypropyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate?
The IUPAC name of anthracen-9-ylmethyl-[3-(3,5-dimethylbenzoyl)oxypropyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate (CID 11366642) is anthracen-9-ylmethyl-[3-(3,5-dimethylbenzoyl)oxypropyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate.
What is the SMILES notation for anthracen-9-ylmethyl-[3-(3,5-dimethylbenzoyl)oxypropyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate?
The canonical SMILES for anthracen-9-ylmethyl-[3-(3,5-dimethylbenzoyl)oxypropyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate is Cc1cc(C)cc(C(=O)OCCC[NH2+]Cc2c3ccccc3cc3ccccc23)c1.O=S(=O)([O-])C(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.
What is the InChIKey of anthracen-9-ylmethyl-[3-(3,5-dimethylbenzoyl)oxypropyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate?
The InChIKey is FRBPQGRHBFQGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO2.C24H32O8.CHF3O3S/c1-19-14-20(2)16-23(15-19)27(29)30-13-7-12-28-18-26-24-10-5-3-8-21(24)17-22-9-4-6-11-25(22)26;1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;2-1(3,4)8(5,6)7/h3-6,8-11,14-17,28H,7,12-13,18H2,1-2H3;1-8H,9-20H2;(H,5,6,7).
What are the key properties of anthracen-9-ylmethyl-[3-(3,5-dimethylbenzoyl)oxypropyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate?
anthracen-9-ylmethyl-[3-(3,5-dimethylbenzoyl)oxypropyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate has a molecular weight of 996.11 g/mol, XLogP of 7.95, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for anthracen-9-ylmethyl-[3-(3,5-dimethylbenzoyl)oxypropyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate is sourced from PubChem (CID 11366642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).