2-[2-[[1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate

C30H24F34N2O6 — CID 20783150

IUPAC2-[2-[[1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate
SMILESC[N+](C)(CCNC(CC(=O)OCCC(F)(F)C(F)(F)C(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)C(F)(F)C(F)(F)F)CC(=O)[O-]
InChIInChI=1S/C30H24F34N2O6/c1-66(2,10-12(67)68)6-5-65-11(14(70)72-8-4-16(33,34)18(37,38)20(41,42)22(45,46)24(49,50)26(53,54)28(57,58)30(62,63)64)9-13(69)71-7-3-15(31,32)17(35,36)19(39,40)21(43,44)23(47,48)25(51,52)27(55,56)29(59,60)61/h11,65H,3-10H2,1-2H3
InChIKeyBXVYRRXVAPZZPP-UHFFFAOYSA-N
MW1154.46 g/mol
LogP9.05
Rot. Bonds27

About 2-[2-[[1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate

2-[2-[[1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate (PubChem CID 20783150) has the molecular formula C30H24F34N2O6 and a molecular weight of 1154.46 g/mol. Its IUPAC name is 2-[2-[[1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[2-[[1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate
PubChem CID20783150
Molecular FormulaC30H24F34N2O6
Molecular Weight1154.46 g/mol
Exact Mass1154.11
IUPAC Name2-[2-[[1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate
SMILESC[N+](C)(CCNC(CC(=O)OCCC(F)(F)C(F)(F)C(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)C(F)(F)C(F)(F)F)CC(=O)[O-]
InChIInChI=1S/C30H24F34N2O6/c1-66(2,10-12(67)68)6-5-65-11(14(70)72-8-4-16(33,34)18(37,38)20(41,42)22(45,46)24(49,50)26(53,54)28(57,58)30(62,63)64)9-13(69)71-7-3-15(31,32)17(35,36)19(39,40)21(43,44)23(47,48)25(51,52)27(55,56)29(59,60)61/h11,65H,3-10H2,1-2H3
InChIKeyBXVYRRXVAPZZPP-UHFFFAOYSA-N
XLogP9.05
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001154.46
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[[1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate?
The IUPAC name of 2-[2-[[1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate (CID 20783150) is 2-[2-[[1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate.
What is the SMILES notation for 2-[2-[[1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate?
The canonical SMILES for 2-[2-[[1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate is C[N+](C)(CCNC(CC(=O)OCCC(F)(F)C(F)(F)C(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)C(F)(F)C(F)(F)F)CC(=O)[O-].
What is the InChIKey of 2-[2-[[1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate?
The InChIKey is BXVYRRXVAPZZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F34N2O6/c1-66(2,10-12(67)68)6-5-65-11(14(70)72-8-4-16(33,34)18(37,38)20(41,42)22(45,46)24(49,50)26(53,54)28(57,58)30(62,63)64)9-13(69)71-7-3-15(31,32)17(35,36)19(39,40)21(43,44)23(47,48)25(51,52)27(55,56)29(59,60)61/h11,65H,3-10H2,1-2H3.
What are the key properties of 2-[2-[[1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate?
2-[2-[[1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate has a molecular weight of 1154.46 g/mol, XLogP of 9.05, 27 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate is sourced from PubChem (CID 20783150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).