3-ethylheptyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrabutylalumanuide

C48H73AlF17N — CID 22637417

IUPAC3-ethylheptyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrabutylalumanuide
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(F)[NH2+]CCC(CC)CCCC.CCCC[Al-](CCCC)(CCCC)CCCC.Cc1c(F)c(F)c(F)c(C(F)(F)F)c1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H33F6N.C14H3F11.4C4H9.Al/c1-4-7-9-10-13-16(19,20)17(21,22)18(23,24)25-14-12-15(6-3)11-8-5-2;1-2-3(4-7(16)11(20)13(22)12(21)8(4)17)5(14(23,24)25)9(18)10(19)6(2)15;4*1-3-4-2;/h15,25H,4-14H2,1-3H3;1H3;4*1,3-4H2,2H3;/q;;;;;;-1/p+1
InChIKeyKNKPWQSVJYPNEX-UHFFFAOYSA-O
MW1014.07 g/mol
LogP18.42
Rot. Bonds28

About 3-ethylheptyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrabutylalumanuide

3-ethylheptyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrabutylalumanuide (PubChem CID 22637417) has the molecular formula C48H73AlF17N and a molecular weight of 1014.07 g/mol. Its IUPAC name is 3-ethylheptyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrabutylalumanuide.

Molecular Properties

Compound Name3-ethylheptyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrabutylalumanuide
PubChem CID22637417
Molecular FormulaC48H73AlF17N
Molecular Weight1014.07 g/mol
Exact Mass1013.53
IUPAC Name3-ethylheptyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrabutylalumanuide
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(F)[NH2+]CCC(CC)CCCC.CCCC[Al-](CCCC)(CCCC)CCCC.Cc1c(F)c(F)c(F)c(C(F)(F)F)c1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H33F6N.C14H3F11.4C4H9.Al/c1-4-7-9-10-13-16(19,20)17(21,22)18(23,24)25-14-12-15(6-3)11-8-5-2;1-2-3(4-7(16)11(20)13(22)12(21)8(4)17)5(14(23,24)25)9(18)10(19)6(2)15;4*1-3-4-2;/h15,25H,4-14H2,1-3H3;1H3;4*1,3-4H2,2H3;/q;;;;;;-1/p+1
InChIKeyKNKPWQSVJYPNEX-UHFFFAOYSA-O
XLogP18.42
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.07
LogP ≤ 518.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethylheptyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrabutylalumanuide?
The IUPAC name of 3-ethylheptyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrabutylalumanuide (CID 22637417) is 3-ethylheptyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrabutylalumanuide.
What is the SMILES notation for 3-ethylheptyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrabutylalumanuide?
The canonical SMILES for 3-ethylheptyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrabutylalumanuide is CCCCCCC(F)(F)C(F)(F)C(F)(F)[NH2+]CCC(CC)CCCC.CCCC[Al-](CCCC)(CCCC)CCCC.Cc1c(F)c(F)c(F)c(C(F)(F)F)c1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-ethylheptyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrabutylalumanuide?
The InChIKey is KNKPWQSVJYPNEX-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H33F6N.C14H3F11.4C4H9.Al/c1-4-7-9-10-13-16(19,20)17(21,22)18(23,24)25-14-12-15(6-3)11-8-5-2;1-2-3(4-7(16)11(20)13(22)12(21)8(4)17)5(14(23,24)25)9(18)10(19)6(2)15;4*1-3-4-2;/h15,25H,4-14H2,1-3H3;1H3;4*1,3-4H2,2H3;/q;;;;;;-1/p+1.
What are the key properties of 3-ethylheptyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrabutylalumanuide?
3-ethylheptyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrabutylalumanuide has a molecular weight of 1014.07 g/mol, XLogP of 18.42, 28 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylheptyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrabutylalumanuide is sourced from PubChem (CID 22637417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).