2-[2-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate;trimethyl-[3-[[4-(methylamino)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]propyl]azanium

C34H50F18N5O9+ — CID 91542588

IUPAC2-[2-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate;trimethyl-[3-[[4-(methylamino)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]propyl]azanium
SMILESCNC(=O)CC(NCCC[N+](C)(C)C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.COC(=O)CC(NCC[N+](C)(C)CC(=O)[O-])C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H26F9N3O3.C17H23F9N2O6/c1-27-12(30)10-11(28-7-5-8-29(2,3)4)13(31)32-9-6-14(18,19)15(20,21)16(22,23)17(24,25)26;1-28(2,9-11(29)30)6-5-27-10(8-12(31)33-3)13(32)34-7-4-14(18,19)15(20,21)16(22,23)17(24,25)26/h11,28H,5-10H2,1-4H3;10,27H,4-9H2,1-3H3/p+1
InChIKeyPZLSIOQQDAZRLP-UHFFFAOYSA-O
MW1014.76 g/mol
LogP3.31
Rot. Bonds27

About 2-[2-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate;trimethyl-[3-[[4-(methylamino)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]propyl]azanium

2-[2-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate;trimethyl-[3-[[4-(methylamino)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]propyl]azanium (PubChem CID 91542588) has the molecular formula C34H50F18N5O9+ and a molecular weight of 1014.76 g/mol. Its IUPAC name is 2-[2-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate;trimethyl-[3-[[4-(methylamino)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]propyl]azanium.

Molecular Properties

Compound Name2-[2-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate;trimethyl-[3-[[4-(methylamino)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]propyl]azanium
PubChem CID91542588
Molecular FormulaC34H50F18N5O9+
Molecular Weight1014.76 g/mol
Exact Mass1014.33
IUPAC Name2-[2-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate;trimethyl-[3-[[4-(methylamino)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]propyl]azanium
SMILESCNC(=O)CC(NCCC[N+](C)(C)C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.COC(=O)CC(NCC[N+](C)(C)CC(=O)[O-])C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H26F9N3O3.C17H23F9N2O6/c1-27-12(30)10-11(28-7-5-8-29(2,3)4)13(31)32-9-6-14(18,19)15(20,21)16(22,23)17(24,25)26;1-28(2,9-11(29)30)6-5-27-10(8-12(31)33-3)13(32)34-7-4-14(18,19)15(20,21)16(22,23)17(24,25)26/h11,28H,5-10H2,1-4H3;10,27H,4-9H2,1-3H3/p+1
InChIKeyPZLSIOQQDAZRLP-UHFFFAOYSA-O
XLogP3.31
TPSA172.19 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.76
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[2-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate;trimethyl-[3-[[4-(methylamino)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]propyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate;trimethyl-[3-[[4-(methylamino)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]propyl]azanium?
The IUPAC name of 2-[2-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate;trimethyl-[3-[[4-(methylamino)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]propyl]azanium (CID 91542588) is 2-[2-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate;trimethyl-[3-[[4-(methylamino)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]propyl]azanium.
What is the SMILES notation for 2-[2-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate;trimethyl-[3-[[4-(methylamino)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]propyl]azanium?
The canonical SMILES for 2-[2-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate;trimethyl-[3-[[4-(methylamino)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]propyl]azanium is CNC(=O)CC(NCCC[N+](C)(C)C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.COC(=O)CC(NCC[N+](C)(C)CC(=O)[O-])C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[2-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate;trimethyl-[3-[[4-(methylamino)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]propyl]azanium?
The InChIKey is PZLSIOQQDAZRLP-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26F9N3O3.C17H23F9N2O6/c1-27-12(30)10-11(28-7-5-8-29(2,3)4)13(31)32-9-6-14(18,19)15(20,21)16(22,23)17(24,25)26;1-28(2,9-11(29)30)6-5-27-10(8-12(31)33-3)13(32)34-7-4-14(18,19)15(20,21)16(22,23)17(24,25)26/h11,28H,5-10H2,1-4H3;10,27H,4-9H2,1-3H3/p+1.
What are the key properties of 2-[2-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate;trimethyl-[3-[[4-(methylamino)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]propyl]azanium?
2-[2-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate;trimethyl-[3-[[4-(methylamino)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]propyl]azanium has a molecular weight of 1014.76 g/mol, XLogP of 3.31, 27 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate;trimethyl-[3-[[4-(methylamino)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]propyl]azanium is sourced from PubChem (CID 91542588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).