[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

C50H64F6NO11P — CID 139089961

IUPAC[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
SMILESCc1cc(C)cc(C[NH2+]Cc2ccc(COC(=O)c3cc(C)cc(C)c3)cc2)c1.F[P-](F)(F)(F)(F)F.O.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C26H29NO2.C24H32O8.F6P.H2O/c1-18-9-19(2)12-24(11-18)16-27-15-22-5-7-23(8-6-22)17-29-26(28)25-13-20(3)10-21(4)14-25;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;1-7(2,3,4,5)6;/h5-14,27H,15-17H2,1-4H3;1-8H,9-20H2;;1H2/q;;-1;/p+1
InChIKeyATGUMVIYZLZHTD-UHFFFAOYSA-O
MW1000.02 g/mol
LogP10.08
Rot. Bonds7

About [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

[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 (PubChem CID 139089961) has the molecular formula C50H64F6NO11P and a molecular weight of 1000.02 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID139089961
Molecular FormulaC50H64F6NO11P
Molecular Weight1000.02 g/mol
Exact Mass999.41
IUPAC Name[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
SMILESCc1cc(C)cc(C[NH2+]Cc2ccc(COC(=O)c3cc(C)cc(C)c3)cc2)c1.F[P-](F)(F)(F)(F)F.O.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C26H29NO2.C24H32O8.F6P.H2O/c1-18-9-19(2)12-24(11-18)16-27-15-22-5-7-23(8-6-22)17-29-26(28)25-13-20(3)10-21(4)14-25;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;1-7(2,3,4,5)6;/h5-14,27H,15-17H2,1-4H3;1-8H,9-20H2;;1H2/q;;-1;/p+1
InChIKeyATGUMVIYZLZHTD-UHFFFAOYSA-O
XLogP10.08
TPSA148.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001000.02
LogP ≤ 510.08
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-[(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 with MolForge

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Related Compounds

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4-[[[4-[(4-Fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate
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Benzyl 3-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-(2-methoxyethoxy)phenyl]benzoate
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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
[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
[4-[[Acetyl-[(3,5-dimethylphenyl)methyl]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 73064304
5-Benzoyloxypentyl(benzyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate
CID 139039231
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1cc(C)cc(C[NH2+]Cc2ccc(COC(=O)c3cc(C)cc(C)c3)cc2)c1.F[P-](F)(F)(F)(F)F.O.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.
What is the InChIKey of [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?
The InChIKey is ATGUMVIYZLZHTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H29NO2.C24H32O8.F6P.H2O/c1-18-9-19(2)12-24(11-18)16-27-15-22-5-7-23(8-6-22)17-29-26(28)25-13-20(3)10-21(4)14-25;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;1-7(2,3,4,5)6;/h5-14,27H,15-17H2,1-4H3;1-8H,9-20H2;;1H2/q;;-1;/p+1.
What are the key properties of [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?
[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 has a molecular weight of 1000.02 g/mol, XLogP of 10.08, 7 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-[(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 is sourced from PubChem (CID 139089961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).