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

C68H108F12N2O18P2 — CID 139191151

IUPACbis(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
SMILESCC(=O)OCCCCC[NH2+]Cc1cc(C)cc(C)c1.CC(=O)OCCCCC[NH2+]Cc1cc(C)cc(C)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOCCOCCOCCO2.c1ccc2c(c1)OCCOCCOCCOCCOCCOCCO2
InChIInChI=1S/2C18H28O7.2C16H25NO2.2F6P/c2*1-2-4-18-17(3-1)24-15-13-22-11-9-20-7-5-19-6-8-21-10-12-23-14-16-25-18;2*1-13-9-14(2)11-16(10-13)12-17-7-5-4-6-8-19-15(3)18;2*1-7(2,3,4,5)6/h2*1-4H,5-16H2;2*9-11,17H,4-8,12H2,1-3H3;;/q;;;;2*-1/p+2
InChIKeyKSKVWZWKPUJVBX-UHFFFAOYSA-P
MW1531.53 g/mol
LogP14.05
Rot. Bonds16

About 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

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 (PubChem CID 139191151) has the molecular formula C68H108F12N2O18P2 and a molecular weight of 1531.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID139191151
Molecular FormulaC68H108F12N2O18P2
Molecular Weight1531.53 g/mol
Exact Mass1530.69
IUPAC Namebis(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
SMILESCC(=O)OCCCCC[NH2+]Cc1cc(C)cc(C)c1.CC(=O)OCCCCC[NH2+]Cc1cc(C)cc(C)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOCCOCCOCCO2.c1ccc2c(c1)OCCOCCOCCOCCOCCOCCO2
InChIInChI=1S/2C18H28O7.2C16H25NO2.2F6P/c2*1-2-4-18-17(3-1)24-15-13-22-11-9-20-7-5-19-6-8-21-10-12-23-14-16-25-18;2*1-13-9-14(2)11-16(10-13)12-17-7-5-4-6-8-19-15(3)18;2*1-7(2,3,4,5)6/h2*1-4H,5-16H2;2*9-11,17H,4-8,12H2,1-3H3;;/q;;;;2*-1/p+2
InChIKeyKSKVWZWKPUJVBX-UHFFFAOYSA-P
XLogP14.05
TPSA215.04 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001531.53
LogP ≤ 514.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

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N',N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 10372116
[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
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Dibenzylazanium;2,5,8,11,15,18,21,24-octaoxabicyclo[23.4.0]nonacosa-1(29),25,27-triene-12,14-dione;hexafluorophosphate
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Bis[[4-[3-(2-sulfanylacetyl)oxypropoxy]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
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)OCCCCC[NH2+]Cc1cc(C)cc(C)c1.CC(=O)OCCCCC[NH2+]Cc1cc(C)cc(C)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOCCOCCOCCO2.c1ccc2c(c1)OCCOCCOCCOCCOCCOCCO2.
What is the InChIKey of 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?
The InChIKey is KSKVWZWKPUJVBX-UHFFFAOYSA-P. The full InChI is InChI=1S/2C18H28O7.2C16H25NO2.2F6P/c2*1-2-4-18-17(3-1)24-15-13-22-11-9-20-7-5-19-6-8-21-10-12-23-14-16-25-18;2*1-13-9-14(2)11-16(10-13)12-17-7-5-4-6-8-19-15(3)18;2*1-7(2,3,4,5)6/h2*1-4H,5-16H2;2*9-11,17H,4-8,12H2,1-3H3;;/q;;;;2*-1/p+2.
What are the key properties of 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?
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 has a molecular weight of 1531.53 g/mol, XLogP of 14.05, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139191151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).