(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

C36H58F6NO9P — CID 71714447

IUPAC(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
SMILESCc1cc(C)cc(C[NH2+]CCCCCOC(=O)C(C)C)c1.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOCCOCCOCCO2
InChIInChI=1S/C18H29NO2.C18H28O7.F6P/c1-14(2)18(20)21-9-7-5-6-8-19-13-17-11-15(3)10-16(4)12-17;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;1-7(2,3,4,5)6/h10-12,14,19H,5-9,13H2,1-4H3;1-4H,5-16H2;/q;;-1/p+1
InChIKeyJHNSKGRSBXHPRB-UHFFFAOYSA-O
MW793.82 g/mol
LogP7.66
Rot. Bonds9

About (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

(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 (PubChem CID 71714447) has the molecular formula C36H58F6NO9P and a molecular weight of 793.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71714447
Molecular FormulaC36H58F6NO9P
Molecular Weight793.82 g/mol
Exact Mass793.38
IUPAC Name(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
SMILESCc1cc(C)cc(C[NH2+]CCCCCOC(=O)C(C)C)c1.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOCCOCCOCCO2
InChIInChI=1S/C18H29NO2.C18H28O7.F6P/c1-14(2)18(20)21-9-7-5-6-8-19-13-17-11-15(3)10-16(4)12-17;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;1-7(2,3,4,5)6/h10-12,14,19H,5-9,13H2,1-4H3;1-4H,5-16H2;/q;;-1/p+1
InChIKeyJHNSKGRSBXHPRB-UHFFFAOYSA-O
XLogP7.66
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.82
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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(2,2,2-Trifluoroacetyl) 3-[[4-(2-phenoxyethoxy)phenyl]methylamino]propanoate
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(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
5-Benzoyloxypentyl(benzyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate
CID 139039231
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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
[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
Cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-methoxyphenyl)methyl]azanium;iron(2+);2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate
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1-[3-[(2-ethoxyphenoxy)methyl]-4-fluorophenyl]-N-methylmethanamine
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C)cc(C[NH2+]CCCCCOC(=O)C(C)C)c1.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOCCOCCOCCO2.
What is the InChIKey of (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?
The InChIKey is JHNSKGRSBXHPRB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H29NO2.C18H28O7.F6P/c1-14(2)18(20)21-9-7-5-6-8-19-13-17-11-15(3)10-16(4)12-17;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;1-7(2,3,4,5)6/h10-12,14,19H,5-9,13H2,1-4H3;1-4H,5-16H2;/q;;-1/p+1.
What are the key properties of (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?
(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 has a molecular weight of 793.82 g/mol, XLogP of 7.66, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71714447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).