[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]methyl-trimethylazanium

C24H23F26N2O4+ — CID 21057580

IUPAC[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]methyl-trimethylazanium
SMILESC[N+](C)(C)CNC(CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H23F26N2O4/c1-52(2,3)9-51-10(12(54)56-7-5-14(27,28)16(31,32)18(35,36)20(39,40)22(43,44)24(48,49)50)8-11(53)55-6-4-13(25,26)15(29,30)17(33,34)19(37,38)21(41,42)23(45,46)47/h10,51H,4-9H2,1-3H3/q+1
InChIKeyBUBSLXVKFVWEFB-UHFFFAOYSA-N
MW897.41 g/mol
LogP8.34
Rot. Bonds20

About [[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]methyl-trimethylazanium

[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]methyl-trimethylazanium (PubChem CID 21057580) has the molecular formula C24H23F26N2O4+ and a molecular weight of 897.41 g/mol. Its IUPAC name is [[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]methyl-trimethylazanium.

Molecular Properties

Compound Name[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]methyl-trimethylazanium
PubChem CID21057580
Molecular FormulaC24H23F26N2O4+
Molecular Weight897.41 g/mol
Exact Mass897.12
IUPAC Name[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]methyl-trimethylazanium
SMILESC[N+](C)(C)CNC(CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H23F26N2O4/c1-52(2,3)9-51-10(12(54)56-7-5-14(27,28)16(31,32)18(35,36)20(39,40)22(43,44)24(48,49)50)8-11(53)55-6-4-13(25,26)15(29,30)17(33,34)19(37,38)21(41,42)23(45,46)47/h10,51H,4-9H2,1-3H3/q+1
InChIKeyBUBSLXVKFVWEFB-UHFFFAOYSA-N
XLogP8.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.41
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 [[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]methyl-trimethylazanium?
The IUPAC name of [[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]methyl-trimethylazanium (CID 21057580) is [[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]methyl-trimethylazanium.
What is the SMILES notation for [[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]methyl-trimethylazanium?
The canonical SMILES for [[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]methyl-trimethylazanium is C[N+](C)(C)CNC(CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=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 [[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]methyl-trimethylazanium?
The InChIKey is BUBSLXVKFVWEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F26N2O4/c1-52(2,3)9-51-10(12(54)56-7-5-14(27,28)16(31,32)18(35,36)20(39,40)22(43,44)24(48,49)50)8-11(53)55-6-4-13(25,26)15(29,30)17(33,34)19(37,38)21(41,42)23(45,46)47/h10,51H,4-9H2,1-3H3/q+1.
What are the key properties of [[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]methyl-trimethylazanium?
[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]methyl-trimethylazanium has a molecular weight of 897.41 g/mol, XLogP of 8.34, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]methyl-trimethylazanium is sourced from PubChem (CID 21057580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).