12-[dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)ethyl]azaniumyl]dodecyl-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)ethyl]azanium dibromide

C36H50Br2F26N4O2 — CID 42603739

IUPAC12-[dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)ethyl]azaniumyl]dodecyl-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)ethyl]azanium dibromide
SMILESC[N+](C)(CCCCCCCCCCCC[N+](C)(C)CC(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Br-].[Br-]
InChIInChI=1S/C36H48F26N4O2.2BrH/c1-65(2,21-23(67)63-17-15-25(37,38)27(41,42)29(45,46)31(49,50)33(53,54)35(57,58)59)19-13-11-9-7-5-6-8-10-12-14-20-66(3,4)22-24(68)64-18-16-26(39,40)28(43,44)30(47,48)32(51,52)34(55,56)36(60,61)62;;/h5-22H2,1-4H3;2*1H
InChIKeyLXPTTZLIFITXJX-UHFFFAOYSA-N
MW1224.58 g/mol
LogP5.54
Rot. Bonds31

About 12-[dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)ethyl]azaniumyl]dodecyl-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)ethyl]azanium dibromide

12-[dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)ethyl]azaniumyl]dodecyl-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)ethyl]azanium dibromide (PubChem CID 42603739) has the molecular formula C36H50Br2F26N4O2 and a molecular weight of 1224.58 g/mol. Its IUPAC name is 12-[dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)ethyl]azaniumyl]dodecyl-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)ethyl]azanium dibromide.

Molecular Properties

Compound Name12-[dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)ethyl]azaniumyl]dodecyl-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)ethyl]azanium dibromide
PubChem CID42603739
Molecular FormulaC36H50Br2F26N4O2
Molecular Weight1224.58 g/mol
Exact Mass1222.19
IUPAC Name12-[dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)ethyl]azaniumyl]dodecyl-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)ethyl]azanium dibromide
SMILESC[N+](C)(CCCCCCCCCCCC[N+](C)(C)CC(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Br-].[Br-]
InChIInChI=1S/C36H48F26N4O2.2BrH/c1-65(2,21-23(67)63-17-15-25(37,38)27(41,42)29(45,46)31(49,50)33(53,54)35(57,58)59)19-13-11-9-7-5-6-8-10-12-14-20-66(3,4)22-24(68)64-18-16-26(39,40)28(43,44)30(47,48)32(51,52)34(55,56)36(60,61)62;;/h5-22H2,1-4H3;2*1H
InChIKeyLXPTTZLIFITXJX-UHFFFAOYSA-N
XLogP5.54
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001224.58
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 12-[dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)ethyl]azaniumyl]dodecyl-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)ethyl]azanium dibromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)ethyl]azaniumyl]dodecyl-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)ethyl]azanium dibromide?
The IUPAC name of 12-[dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)ethyl]azaniumyl]dodecyl-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)ethyl]azanium dibromide (CID 42603739) is 12-[dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)ethyl]azaniumyl]dodecyl-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)ethyl]azanium dibromide.
What is the SMILES notation for 12-[dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)ethyl]azaniumyl]dodecyl-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)ethyl]azanium dibromide?
The canonical SMILES for 12-[dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)ethyl]azaniumyl]dodecyl-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)ethyl]azanium dibromide is C[N+](C)(CCCCCCCCCCCC[N+](C)(C)CC(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Br-].[Br-].
What is the InChIKey of 12-[dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)ethyl]azaniumyl]dodecyl-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)ethyl]azanium dibromide?
The InChIKey is LXPTTZLIFITXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48F26N4O2.2BrH/c1-65(2,21-23(67)63-17-15-25(37,38)27(41,42)29(45,46)31(49,50)33(53,54)35(57,58)59)19-13-11-9-7-5-6-8-10-12-14-20-66(3,4)22-24(68)64-18-16-26(39,40)28(43,44)30(47,48)32(51,52)34(55,56)36(60,61)62;;/h5-22H2,1-4H3;2*1H.
What are the key properties of 12-[dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)ethyl]azaniumyl]dodecyl-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)ethyl]azanium dibromide?
12-[dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)ethyl]azaniumyl]dodecyl-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)ethyl]azanium dibromide has a molecular weight of 1224.58 g/mol, XLogP of 5.54, 31 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)ethyl]azaniumyl]dodecyl-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)ethyl]azanium dibromide is sourced from PubChem (CID 42603739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).