4-[dimethyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]azaniumyl]butyl-dimethyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]azanium dibromide

C30H38Br2F26N4O2 — CID 42604109

IUPAC4-[dimethyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]azaniumyl]butyl-dimethyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]azanium dibromide
SMILESC[N+](C)(CCCC[N+](C)(C)CCNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Br-].[Br-]
InChIInChI=1S/C30H36F26N4O2.2BrH/c1-59(2,15-11-57-17(61)7-9-19(31,32)21(35,36)23(39,40)25(43,44)27(47,48)29(51,52)53)13-5-6-14-60(3,4)16-12-58-18(62)8-10-20(33,34)22(37,38)24(41,42)26(45,46)28(49,50)30(54,55)56;;/h5-16H2,1-4H3;2*1H
InChIKeyXJDLCLVLOGDYGG-UHFFFAOYSA-N
MW1140.42 g/mol
LogP3.20
Rot. Bonds25

About 4-[dimethyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]azaniumyl]butyl-dimethyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]azanium dibromide

4-[dimethyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]azaniumyl]butyl-dimethyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]azanium dibromide (PubChem CID 42604109) has the molecular formula C30H38Br2F26N4O2 and a molecular weight of 1140.42 g/mol. Its IUPAC name is 4-[dimethyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]azaniumyl]butyl-dimethyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]azanium dibromide.

Molecular Properties

Compound Name4-[dimethyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]azaniumyl]butyl-dimethyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]azanium dibromide
PubChem CID42604109
Molecular FormulaC30H38Br2F26N4O2
Molecular Weight1140.42 g/mol
Exact Mass1138.09
IUPAC Name4-[dimethyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]azaniumyl]butyl-dimethyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]azanium dibromide
SMILESC[N+](C)(CCCC[N+](C)(C)CCNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Br-].[Br-]
InChIInChI=1S/C30H36F26N4O2.2BrH/c1-59(2,15-11-57-17(61)7-9-19(31,32)21(35,36)23(39,40)25(43,44)27(47,48)29(51,52)53)13-5-6-14-60(3,4)16-12-58-18(62)8-10-20(33,34)22(37,38)24(41,42)26(45,46)28(49,50)30(54,55)56;;/h5-16H2,1-4H3;2*1H
InChIKeyXJDLCLVLOGDYGG-UHFFFAOYSA-N
XLogP3.20
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001140.42
LogP ≤ 53.20
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 4-[dimethyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]azaniumyl]butyl-dimethyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]azanium dibromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]azaniumyl]butyl-dimethyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]azanium dibromide?
The IUPAC name of 4-[dimethyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]azaniumyl]butyl-dimethyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]azanium dibromide (CID 42604109) is 4-[dimethyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]azaniumyl]butyl-dimethyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]azanium dibromide.
What is the SMILES notation for 4-[dimethyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]azaniumyl]butyl-dimethyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]azanium dibromide?
The canonical SMILES for 4-[dimethyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]azaniumyl]butyl-dimethyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]azanium dibromide is C[N+](C)(CCCC[N+](C)(C)CCNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCNC(=O)CCC(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 4-[dimethyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]azaniumyl]butyl-dimethyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]azanium dibromide?
The InChIKey is XJDLCLVLOGDYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F26N4O2.2BrH/c1-59(2,15-11-57-17(61)7-9-19(31,32)21(35,36)23(39,40)25(43,44)27(47,48)29(51,52)53)13-5-6-14-60(3,4)16-12-58-18(62)8-10-20(33,34)22(37,38)24(41,42)26(45,46)28(49,50)30(54,55)56;;/h5-16H2,1-4H3;2*1H.
What are the key properties of 4-[dimethyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]azaniumyl]butyl-dimethyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]azanium dibromide?
4-[dimethyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]azaniumyl]butyl-dimethyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]azanium dibromide has a molecular weight of 1140.42 g/mol, XLogP of 3.20, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]azaniumyl]butyl-dimethyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]azanium dibromide is sourced from PubChem (CID 42604109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).