[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-(2,2-dimethylpropyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate

C46H62F6NO10P — CID 25150648

IUPAC[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-(2,2-dimethylpropyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate
SMILESCc1cc(C)cc(C(=O)OCc2ccc(C[NH2+]CC(C)(C)C)cc2)c1.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C24H32O8.C22H29NO2.F6P/c1-2-6-22-21(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;1-16-10-17(2)12-20(11-16)21(24)25-14-19-8-6-18(7-9-19)13-23-15-22(3,4)5;1-7(2,3,4,5)6/h1-8H,9-20H2;6-12,23H,13-15H2,1-5H3;/q;;-1/p+1
InChIKeyKQVAZKKDMXWIDI-UHFFFAOYSA-O
MW933.96 g/mol
LogP10.13
Rot. Bonds6

About [4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-(2,2-dimethylpropyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate

[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-(2,2-dimethylpropyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate (PubChem CID 25150648) has the molecular formula C46H62F6NO10P and a molecular weight of 933.96 g/mol. Its IUPAC name is [4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-(2,2-dimethylpropyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate.

Molecular Properties

Compound Name[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-(2,2-dimethylpropyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate
PubChem CID25150648
Molecular FormulaC46H62F6NO10P
Molecular Weight933.96 g/mol
Exact Mass933.40
IUPAC Name[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-(2,2-dimethylpropyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate
SMILESCc1cc(C)cc(C(=O)OCc2ccc(C[NH2+]CC(C)(C)C)cc2)c1.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C24H32O8.C22H29NO2.F6P/c1-2-6-22-21(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;1-16-10-17(2)12-20(11-16)21(24)25-14-19-8-6-18(7-9-19)13-23-15-22(3,4)5;1-7(2,3,4,5)6/h1-8H,9-20H2;6-12,23H,13-15H2,1-5H3;/q;;-1/p+1
InChIKeyKQVAZKKDMXWIDI-UHFFFAOYSA-O
XLogP10.13
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.96
LogP ≤ 510.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-(2,2-dimethylpropyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate with MolForge

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Related Compounds

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CID 25150556
4-[[[4-[(4-Fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate
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Methyl 4-[[2-[2-[(4-cyclohexylphenyl)methoxy]-5-(2,4-difluorophenyl)phenyl]ethylamino]methyl]benzoate
CID 60112384
3-(4-(Trifluoromethyl)benzamido)propyloxyphenyl benzoate
CID 86754495
Methyl 4-[[3-(3-fluorophenyl)propyl-[2-[4-(2-methoxyphenoxy)cyclohexyl]acetyl]amino]methyl]benzoate
CID 124017045
Methyl 4-[4-(1,2,3,6-tetrahydropyridin-4-yl)-2,5-bis[[2-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate
CID 140006912
Methyl 3-[4-(1,2,3,6-tetrahydropyridin-4-yl)-2,5-bis[[2-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate
CID 140006927
Benzyl 3-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-(2-methoxyethoxy)phenyl]benzoate
CID 140183484
5-[5-(3,5-Dimethylbenzoyl)oxypentylamino]pentyl 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;trifluoromethanesulfonate
CID 160882225
methyl 4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-phenylpropan-2-yl]benzoate
CID 163520920
(3,5-Dimethylphenyl)methyl-(5-propanoyloxypentyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate
CID 71714308

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-(2,2-dimethylpropyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate?
The IUPAC name of [4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-(2,2-dimethylpropyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate (CID 25150648) is [4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-(2,2-dimethylpropyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate.
What is the SMILES notation for [4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-(2,2-dimethylpropyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate?
The canonical SMILES for [4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-(2,2-dimethylpropyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate is Cc1cc(C)cc(C(=O)OCc2ccc(C[NH2+]CC(C)(C)C)cc2)c1.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.
What is the InChIKey of [4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-(2,2-dimethylpropyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate?
The InChIKey is KQVAZKKDMXWIDI-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H32O8.C22H29NO2.F6P/c1-2-6-22-21(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;1-16-10-17(2)12-20(11-16)21(24)25-14-19-8-6-18(7-9-19)13-23-15-22(3,4)5;1-7(2,3,4,5)6/h1-8H,9-20H2;6-12,23H,13-15H2,1-5H3;/q;;-1/p+1.
What are the key properties of [4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-(2,2-dimethylpropyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate?
[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-(2,2-dimethylpropyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate has a molecular weight of 933.96 g/mol, XLogP of 10.13, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-(2,2-dimethylpropyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate is sourced from PubChem (CID 25150648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).