bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-[2-(dimethylamino)ethylamino]butanedioate

C20H22F18N2O4 — CID 22630686

IUPACbis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-[2-(dimethylamino)ethylamino]butanedioate
SMILESCN(C)CCNC(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/C20H22F18N2O4/c1-40(2)6-5-39-10(12(42)44-8-4-14(23,24)16(27,28)18(31,32)20(36,37)38)9-11(41)43-7-3-13(21,22)15(25,26)17(29,30)19(33,34)35/h10,39H,3-9H2,1-2H3
InChIKeyLXRGSDXQFCPVIT-UHFFFAOYSA-N
MW696.37 g/mol
LogP5.70
Rot. Bonds17

About bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-[2-(dimethylamino)ethylamino]butanedioate

bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-[2-(dimethylamino)ethylamino]butanedioate (PubChem CID 22630686) has the molecular formula C20H22F18N2O4 and a molecular weight of 696.37 g/mol. Its IUPAC name is bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-[2-(dimethylamino)ethylamino]butanedioate.

Molecular Properties

Compound Namebis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-[2-(dimethylamino)ethylamino]butanedioate
PubChem CID22630686
Molecular FormulaC20H22F18N2O4
Molecular Weight696.37 g/mol
Exact Mass696.13
IUPAC Namebis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-[2-(dimethylamino)ethylamino]butanedioate
SMILESCN(C)CCNC(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/C20H22F18N2O4/c1-40(2)6-5-39-10(12(42)44-8-4-14(23,24)16(27,28)18(31,32)20(36,37)38)9-11(41)43-7-3-13(21,22)15(25,26)17(29,30)19(33,34)35/h10,39H,3-9H2,1-2H3
InChIKeyLXRGSDXQFCPVIT-UHFFFAOYSA-N
XLogP5.70
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.37
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-[2-(dimethylamino)ethylamino]butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-[2-(dimethylamino)ethylamino]butanedioate?
The IUPAC name of bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-[2-(dimethylamino)ethylamino]butanedioate (CID 22630686) is bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-[2-(dimethylamino)ethylamino]butanedioate.
What is the SMILES notation for bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-[2-(dimethylamino)ethylamino]butanedioate?
The canonical SMILES for bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-[2-(dimethylamino)ethylamino]butanedioate is CN(C)CCNC(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 bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-[2-(dimethylamino)ethylamino]butanedioate?
The InChIKey is LXRGSDXQFCPVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F18N2O4/c1-40(2)6-5-39-10(12(42)44-8-4-14(23,24)16(27,28)18(31,32)20(36,37)38)9-11(41)43-7-3-13(21,22)15(25,26)17(29,30)19(33,34)35/h10,39H,3-9H2,1-2H3.
What are the key properties of bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-[2-(dimethylamino)ethylamino]butanedioate?
bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-[2-(dimethylamino)ethylamino]butanedioate has a molecular weight of 696.37 g/mol, XLogP of 5.70, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-[2-(dimethylamino)ethylamino]butanedioate is sourced from PubChem (CID 22630686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).