triethyl-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy(phenyl)methyl]azanium

C23H21F21NO+ — CID 87836194

IUPACtriethyl-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy(phenyl)methyl]azanium
SMILESCC[N+](CC)(CC)C(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C23H21F21NO/c1-4-45(5-2,6-3)13(12-10-8-7-9-11-12)46-23(43,44)21(38,39)19(34,35)17(30,31)15(26,27)14(24,25)16(28,29)18(32,33)20(36,37)22(40,41)42/h7-11,13H,4-6H2,1-3H3/q+1
InChIKeyUICOHDCVQHGWHI-UHFFFAOYSA-N
MW726.38 g/mol
LogP9.82
Rot. Bonds15

About triethyl-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy(phenyl)methyl]azanium

triethyl-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy(phenyl)methyl]azanium (PubChem CID 87836194) has the molecular formula C23H21F21NO+ and a molecular weight of 726.38 g/mol. Its IUPAC name is triethyl-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy(phenyl)methyl]azanium.

Molecular Properties

Compound Nametriethyl-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy(phenyl)methyl]azanium
PubChem CID87836194
Molecular FormulaC23H21F21NO+
Molecular Weight726.38 g/mol
Exact Mass726.13
IUPAC Nametriethyl-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy(phenyl)methyl]azanium
SMILESCC[N+](CC)(CC)C(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C23H21F21NO/c1-4-45(5-2,6-3)13(12-10-8-7-9-11-12)46-23(43,44)21(38,39)19(34,35)17(30,31)15(26,27)14(24,25)16(28,29)18(32,33)20(36,37)22(40,41)42/h7-11,13H,4-6H2,1-3H3/q+1
InChIKeyUICOHDCVQHGWHI-UHFFFAOYSA-N
XLogP9.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.38
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[(1R)-1-phenylethyl]octan-1-amine
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1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate
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[ethoxy(phenyl)methyl]-ethyl-dimethylazanium
CID 87407327
triethyl-(2-hydroxy-1-phenylethyl)azanium
CID 19964078
N,N'-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N'-bis[(1S)-1-phenylethyl]ethane-1,2-diamine
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Frequently Asked Questions

What is the IUPAC name of triethyl-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy(phenyl)methyl]azanium?
The IUPAC name of triethyl-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy(phenyl)methyl]azanium (CID 87836194) is triethyl-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy(phenyl)methyl]azanium.
What is the SMILES notation for triethyl-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy(phenyl)methyl]azanium?
The canonical SMILES for triethyl-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy(phenyl)methyl]azanium is CC[N+](CC)(CC)C(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1.
What is the InChIKey of triethyl-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy(phenyl)methyl]azanium?
The InChIKey is UICOHDCVQHGWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F21NO/c1-4-45(5-2,6-3)13(12-10-8-7-9-11-12)46-23(43,44)21(38,39)19(34,35)17(30,31)15(26,27)14(24,25)16(28,29)18(32,33)20(36,37)22(40,41)42/h7-11,13H,4-6H2,1-3H3/q+1.
What are the key properties of triethyl-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy(phenyl)methyl]azanium?
triethyl-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy(phenyl)methyl]azanium has a molecular weight of 726.38 g/mol, XLogP of 9.82, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy(phenyl)methyl]azanium is sourced from PubChem (CID 87836194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).