[3-[[1,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-trimethylazanium

C22H25F18N2O5+ — CID 21057590

IUPAC[3-[[1,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-trimethylazanium
SMILESC[N+](C)(C)CCC(=O)NC(CC(=O)OCCC(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)F
InChIInChI=1S/C22H24F18N2O5/c1-42(2,3)7-4-12(43)41-11(14(45)47-9-6-16(25,26)18(29,30)20(33,34)22(38,39)40)10-13(44)46-8-5-15(23,24)17(27,28)19(31,32)21(35,36)37/h11H,4-10H2,1-3H3/p+1
InChIKeyUIVWOKOHGKSPCR-UHFFFAOYSA-O
MW739.41 g/mol
LogP5.76
Rot. Bonds17

About [3-[[1,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-trimethylazanium

[3-[[1,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-trimethylazanium (PubChem CID 21057590) has the molecular formula C22H25F18N2O5+ and a molecular weight of 739.41 g/mol. Its IUPAC name is [3-[[1,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-[[1,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-trimethylazanium
PubChem CID21057590
Molecular FormulaC22H25F18N2O5+
Molecular Weight739.41 g/mol
Exact Mass739.15
IUPAC Name[3-[[1,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-trimethylazanium
SMILESC[N+](C)(C)CCC(=O)NC(CC(=O)OCCC(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)F
InChIInChI=1S/C22H24F18N2O5/c1-42(2,3)7-4-12(43)41-11(14(45)47-9-6-16(25,26)18(29,30)20(33,34)22(38,39)40)10-13(44)46-8-5-15(23,24)17(27,28)19(31,32)21(35,36)37/h11H,4-10H2,1-3H3/p+1
InChIKeyUIVWOKOHGKSPCR-UHFFFAOYSA-O
XLogP5.76
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.41
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 [3-[[1,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-trimethylazanium?
The IUPAC name of [3-[[1,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-trimethylazanium (CID 21057590) is [3-[[1,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-trimethylazanium.
What is the SMILES notation for [3-[[1,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-trimethylazanium?
The canonical SMILES for [3-[[1,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-trimethylazanium is C[N+](C)(C)CCC(=O)NC(CC(=O)OCCC(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)F.
What is the InChIKey of [3-[[1,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-trimethylazanium?
The InChIKey is UIVWOKOHGKSPCR-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24F18N2O5/c1-42(2,3)7-4-12(43)41-11(14(45)47-9-6-16(25,26)18(29,30)20(33,34)22(38,39)40)10-13(44)46-8-5-15(23,24)17(27,28)19(31,32)21(35,36)37/h11H,4-10H2,1-3H3/p+1.
What are the key properties of [3-[[1,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-trimethylazanium?
[3-[[1,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-trimethylazanium has a molecular weight of 739.41 g/mol, XLogP of 5.76, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-trimethylazanium is sourced from PubChem (CID 21057590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).