N,N-bis[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;2,2,2-trifluoroacetic acid

C21H35F3N4O9 — CID 146013812

IUPACN,N-bis[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;2,2,2-trifluoroacetic acid
SMILESNCCOCCOCCN(CCOCCOCCN)C(=O)CCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H34N4O7.C2HF3O2/c20-4-9-27-13-15-29-11-7-22(8-12-30-16-14-28-10-5-21)17(24)3-6-23-18(25)1-2-19(23)26;3-2(4,5)1(6)7/h1-2H,3-16,20-21H2;(H,6,7)
InChIKeyMCRXFKSDCBPLQY-UHFFFAOYSA-N
MW544.52 g/mol
LogP-1.25
Rot. Bonds19

About N,N-bis[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;2,2,2-trifluoroacetic acid

N,N-bis[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 146013812) has the molecular formula C21H35F3N4O9 and a molecular weight of 544.52 g/mol. Its IUPAC name is N,N-bis[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-bis[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID146013812
Molecular FormulaC21H35F3N4O9
Molecular Weight544.52 g/mol
Exact Mass544.24
IUPAC NameN,N-bis[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;2,2,2-trifluoroacetic acid
SMILESNCCOCCOCCN(CCOCCOCCN)C(=O)CCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H34N4O7.C2HF3O2/c20-4-9-27-13-15-29-11-7-22(8-12-30-16-14-28-10-5-21)17(24)3-6-23-18(25)1-2-19(23)26;3-2(4,5)1(6)7/h1-2H,3-16,20-21H2;(H,6,7)
InChIKeyMCRXFKSDCBPLQY-UHFFFAOYSA-N
XLogP-1.25
TPSA183.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.52
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-bis[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;2,2,2-trifluoroacetic acid (CID 146013812) is N,N-bis[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-bis[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-bis[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;2,2,2-trifluoroacetic acid is NCCOCCOCCN(CCOCCOCCN)C(=O)CCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-bis[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is MCRXFKSDCBPLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O7.C2HF3O2/c20-4-9-27-13-15-29-11-7-22(8-12-30-16-14-28-10-5-21)17(24)3-6-23-18(25)1-2-19(23)26;3-2(4,5)1(6)7/h1-2H,3-16,20-21H2;(H,6,7).
What are the key properties of N,N-bis[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;2,2,2-trifluoroacetic acid?
N,N-bis[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 544.52 g/mol, XLogP of -1.25, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146013812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).