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-(carboxymethyl)-dimethylazanium

C30H25F34N2O6+ — CID 20783151

IUPAC2-[[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-(carboxymethyl)-dimethylazanium
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/p+1
InChIKeyBXVYRRXVAPZZPP-UHFFFAOYSA-O
MW1155.47 g/mol
LogP10.38
Rot. Bonds27

About 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-(carboxymethyl)-dimethylazanium

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-(carboxymethyl)-dimethylazanium (PubChem CID 20783151) has the molecular formula C30H25F34N2O6+ and a molecular weight of 1155.47 g/mol. Its IUPAC name is 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-(carboxymethyl)-dimethylazanium.

Molecular Properties

Compound Name2-[[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-(carboxymethyl)-dimethylazanium
PubChem CID20783151
Molecular FormulaC30H25F34N2O6+
Molecular Weight1155.47 g/mol
Exact Mass1155.12
IUPAC Name2-[[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-(carboxymethyl)-dimethylazanium
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/p+1
InChIKeyBXVYRRXVAPZZPP-UHFFFAOYSA-O
XLogP10.38
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001155.47
LogP ≤ 510.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 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-(carboxymethyl)-dimethylazanium?
The IUPAC name of 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-(carboxymethyl)-dimethylazanium (CID 20783151) is 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-(carboxymethyl)-dimethylazanium.
What is the SMILES notation for 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-(carboxymethyl)-dimethylazanium?
The canonical SMILES for 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-(carboxymethyl)-dimethylazanium 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-[[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-(carboxymethyl)-dimethylazanium?
The InChIKey is BXVYRRXVAPZZPP-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 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-(carboxymethyl)-dimethylazanium?
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-(carboxymethyl)-dimethylazanium has a molecular weight of 1155.47 g/mol, XLogP of 10.38, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(carboxymethyl)-dimethylazanium is sourced from PubChem (CID 20783151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).