4-[dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azaniumyl]butyl-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azanium

C28H32F26N2O4+2 — CID 11766419

IUPAC4-[dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azaniumyl]butyl-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azanium
SMILESC[N+](C)(CCCC[N+](C)(C)CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C28H32F26N2O4/c1-55(2,13-15(57)59-11-7-17(29,30)19(33,34)21(37,38)23(41,42)25(45,46)27(49,50)51)9-5-6-10-56(3,4)14-16(58)60-12-8-18(31,32)20(35,36)22(39,40)24(43,44)26(47,48)28(52,53)54/h5-14H2,1-4H3/q+2
InChIKeyGVEPWYBUJWINSV-UHFFFAOYSA-N
MW954.52 g/mol
LogP9.26
Rot. Bonds23

About 4-[dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azaniumyl]butyl-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azanium

4-[dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azaniumyl]butyl-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azanium (PubChem CID 11766419) has the molecular formula C28H32F26N2O4+2 and a molecular weight of 954.52 g/mol. Its IUPAC name is 4-[dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azaniumyl]butyl-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azanium.

Molecular Properties

Compound Name4-[dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azaniumyl]butyl-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azanium
PubChem CID11766419
Molecular FormulaC28H32F26N2O4+2
Molecular Weight954.52 g/mol
Exact Mass954.19
IUPAC Name4-[dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azaniumyl]butyl-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azanium
SMILESC[N+](C)(CCCC[N+](C)(C)CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C28H32F26N2O4/c1-55(2,13-15(57)59-11-7-17(29,30)19(33,34)21(37,38)23(41,42)25(45,46)27(49,50)51)9-5-6-10-56(3,4)14-16(58)60-12-8-18(31,32)20(35,36)22(39,40)24(43,44)26(47,48)28(52,53)54/h5-14H2,1-4H3/q+2
InChIKeyGVEPWYBUJWINSV-UHFFFAOYSA-N
XLogP9.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.52
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-[dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azaniumyl]butyl-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azaniumyl]butyl-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azanium?
The IUPAC name of 4-[dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azaniumyl]butyl-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azanium (CID 11766419) is 4-[dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azaniumyl]butyl-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azanium.
What is the SMILES notation for 4-[dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azaniumyl]butyl-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azanium?
The canonical SMILES for 4-[dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azaniumyl]butyl-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azanium is C[N+](C)(CCCC[N+](C)(C)CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-[dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azaniumyl]butyl-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azanium?
The InChIKey is GVEPWYBUJWINSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F26N2O4/c1-55(2,13-15(57)59-11-7-17(29,30)19(33,34)21(37,38)23(41,42)25(45,46)27(49,50)51)9-5-6-10-56(3,4)14-16(58)60-12-8-18(31,32)20(35,36)22(39,40)24(43,44)26(47,48)28(52,53)54/h5-14H2,1-4H3/q+2.
What are the key properties of 4-[dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azaniumyl]butyl-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azanium?
4-[dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azaniumyl]butyl-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azanium has a molecular weight of 954.52 g/mol, XLogP of 9.26, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azaniumyl]butyl-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azanium is sourced from PubChem (CID 11766419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).