tributyl(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxymethyl)azanium

C25H37F17NO+ — CID 159725912

IUPACtributyl(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxymethyl)azanium
SMILESCCCC[N+](CCCC)(CCCC)COCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H37F17NO/c1-4-7-13-43(14-8-5-2,15-9-6-3)17-44-16-11-10-12-18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)24(38,39)25(40,41)42/h4-17H2,1-3H3/q+1
InChIKeyAPJDLLINHFLLLH-UHFFFAOYSA-N
MW690.54 g/mol
LogP10.36
Rot. Bonds22

About tributyl(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxymethyl)azanium

tributyl(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxymethyl)azanium (PubChem CID 159725912) has the molecular formula C25H37F17NO+ and a molecular weight of 690.54 g/mol. Its IUPAC name is tributyl(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxymethyl)azanium.

Molecular Properties

Compound Nametributyl(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxymethyl)azanium
PubChem CID159725912
Molecular FormulaC25H37F17NO+
Molecular Weight690.54 g/mol
Exact Mass690.26
IUPAC Nametributyl(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxymethyl)azanium
SMILESCCCC[N+](CCCC)(CCCC)COCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H37F17NO/c1-4-7-13-43(14-8-5-2,15-9-6-3)17-44-16-11-10-12-18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)24(38,39)25(40,41)42/h4-17H2,1-3H3/q+1
InChIKeyAPJDLLINHFLLLH-UHFFFAOYSA-N
XLogP10.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.54
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of tributyl(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxymethyl)azanium?
The IUPAC name of tributyl(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxymethyl)azanium (CID 159725912) is tributyl(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxymethyl)azanium.
What is the SMILES notation for tributyl(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxymethyl)azanium?
The canonical SMILES for tributyl(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxymethyl)azanium is CCCC[N+](CCCC)(CCCC)COCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of tributyl(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxymethyl)azanium?
The InChIKey is APJDLLINHFLLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F17NO/c1-4-7-13-43(14-8-5-2,15-9-6-3)17-44-16-11-10-12-18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)24(38,39)25(40,41)42/h4-17H2,1-3H3/q+1.
What are the key properties of tributyl(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxymethyl)azanium?
tributyl(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxymethyl)azanium has a molecular weight of 690.54 g/mol, XLogP of 10.36, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxymethyl)azanium is sourced from PubChem (CID 159725912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).