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

C18H28F3N3O9 — CID 162327660

IUPACN-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESNCCOCCOCCOCCOCCNC(=O)CN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3O7.C2HF3O2/c17-3-5-23-7-9-25-11-12-26-10-8-24-6-4-18-14(20)13-19-15(21)1-2-16(19)22;3-2(4,5)1(6)7/h1-2H,3-13,17H2,(H,18,20);(H,6,7)
InChIKeyHDCIXFVSVVHHLQ-UHFFFAOYSA-N
MW487.43 g/mol
LogP-1.31
Rot. Bonds16

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

N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 162327660) has the molecular formula C18H28F3N3O9 and a molecular weight of 487.43 g/mol. Its IUPAC name is N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID162327660
Molecular FormulaC18H28F3N3O9
Molecular Weight487.43 g/mol
Exact Mass487.18
IUPAC NameN-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESNCCOCCOCCOCCOCCNC(=O)CN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3O7.C2HF3O2/c17-3-5-23-7-9-25-11-12-26-10-8-24-6-4-18-14(20)13-19-15(21)1-2-16(19)22;3-2(4,5)1(6)7/h1-2H,3-13,17H2,(H,18,20);(H,6,7)
InChIKeyHDCIXFVSVVHHLQ-UHFFFAOYSA-N
XLogP-1.31
TPSA166.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

DOTA-tris(acid)-amido-PEG11-Maleimide
CID 155906809
1-(2-(2-Aminoethoxy)ethyl)-1H-pyrrole-2,5-dione 2,2,2-trifluoroacetate
CID 68636016
1-[3-[2-[2-(3-Aminopropoxy)ethoxy]ethoxy]propyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
CID 69260974
Mal-PEG2-NH2 (TFA)
CID 71311614
N-(2-aminoethyl)-3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanamide;2,2,2-trifluoroacetic acid
CID 124091764
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid
CID 134608618
[2-(2-Aminoethylamino)-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate
CID 137440123
[2-[2-[2-(2-Aminoethoxy)ethoxy]ethylamino]-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate
CID 137440130
[2-[2-[2-[2-[2-(2-Aminoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate
CID 140307144
[2-[2-(2-Aminoethoxy)ethylamino]-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate
CID 140307172
[1-[2-[2-[2-[2-[2-(2-Aminoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-2,5-dioxopyrrol-3-yl] 2,2,2-trifluoroacetate
CID 146580263
N-(29-Amino-3,6,9,12,15,18,21,24,27-nonaoxanonacosyl)-3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamide 2,2,2-trifluoroacetate
CID 154704767

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid (CID 162327660) is N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid is NCCOCCOCCOCCOCCNC(=O)CN1C(=O)C=CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is HDCIXFVSVVHHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O7.C2HF3O2/c17-3-5-23-7-9-25-11-12-26-10-8-24-6-4-18-14(20)13-19-15(21)1-2-16(19)22;3-2(4,5)1(6)7/h1-2H,3-13,17H2,(H,18,20);(H,6,7).
What are the key properties of N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid?
N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 487.43 g/mol, XLogP of -1.31, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162327660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).