(3,5-dimethylphenyl)methyl-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]methyl]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 11700779

IUPAC(3,5-dimethylphenyl)methyl-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]methyl]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[NH2+]Cc2ccc(COC(=O)C(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)14-23-13-18-6-8-19(9-7-18)15-25-21(24)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
InChIKeyWNYKKRLNTUXMRB-UHFFFAOYSA-O
MW933.96 g/mol
LogP10.02
Rot. Bonds6

About (3,5-dimethylphenyl)methyl-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]methyl]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

(3,5-dimethylphenyl)methyl-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]methyl]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 11700779) has the molecular formula C46H62F6NO10P and a molecular weight of 933.96 g/mol. Its IUPAC name is (3,5-dimethylphenyl)methyl-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]methyl]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(3,5-dimethylphenyl)methyl-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]methyl]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 CID11700779
Molecular FormulaC46H62F6NO10P
Molecular Weight933.96 g/mol
Exact Mass933.40
IUPAC Name(3,5-dimethylphenyl)methyl-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]methyl]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[NH2+]Cc2ccc(COC(=O)C(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)14-23-13-18-6-8-19(9-7-18)15-25-21(24)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
InChIKeyWNYKKRLNTUXMRB-UHFFFAOYSA-O
XLogP10.02
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 ≤ 510.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3,5-dimethylphenyl)methyl-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]methyl]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

[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
(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
5-Butanoyloxypentyl-[(3,5-dimethylphenyl)methyl]azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate
CID 71714445
(3,5-Dimethylphenyl)methyl-[5-(2-methylpropanoyloxy)pentyl]azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate
CID 71714447
5-Benzoyloxypentyl(benzyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate
CID 139039231
[4-[(3,5-Dimethylbenzoyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]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;hydrate
CID 139089961
Dibenzylazanium;2,5,8,11,15,18,21,24-octaoxabicyclo[23.4.0]nonacosa-1(29),25,27-triene-12,14-dione;hexafluorophosphate
CID 139181669
Bis(5-acetyloxypentyl-[(3,5-dimethylphenyl)methyl]azanium);bis(2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene);dihexafluorophosphate
CID 139191151
(3,5-Dimethylphenyl)methyl-[(4-prop-2-ynoxyphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 139251880
[4-[(3,4-Dimethylidenecyclohexa-1,5-diene-1-carbonyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 139251914
Bis[[4-(trifluoromethyl)phenyl]methyl]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 53342409
Bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);[4-(trifluoromethyl)phenyl]methyl-[[4-[[[4-(trifluoromethyl)phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium;dihexafluorophosphate
CID 53342766

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)methyl-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]methyl]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 (3,5-dimethylphenyl)methyl-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]methyl]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 11700779) is (3,5-dimethylphenyl)methyl-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]methyl]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 (3,5-dimethylphenyl)methyl-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]methyl]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 (3,5-dimethylphenyl)methyl-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]methyl]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[NH2+]Cc2ccc(COC(=O)C(C)(C)C)cc2)c1.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.
What is the InChIKey of (3,5-dimethylphenyl)methyl-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]methyl]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 WNYKKRLNTUXMRB-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)14-23-13-18-6-8-19(9-7-18)15-25-21(24)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 (3,5-dimethylphenyl)methyl-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]methyl]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?
(3,5-dimethylphenyl)methyl-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]methyl]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 10.02, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)methyl-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]methyl]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 11700779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).