[12-(2,5-dioxopyrrol-1-yl)-2-oxododecyl]azanium;2,2,2-trifluoroacetic acid

C18H28F3N2O5+ — CID 167659843

IUPAC[12-(2,5-dioxopyrrol-1-yl)-2-oxododecyl]azanium;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[NH3+]CC(=O)CCCCCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C16H26N2O3.C2HF3O2/c17-13-14(19)9-7-5-3-1-2-4-6-8-12-18-15(20)10-11-16(18)21;3-2(4,5)1(6)7/h10-11H,1-9,12-13,17H2;(H,6,7)/p+1
InChIKeyHCRDUPQHCGGXHX-UHFFFAOYSA-O
MW409.43 g/mol
LogP1.87
Rot. Bonds12

About [12-(2,5-dioxopyrrol-1-yl)-2-oxododecyl]azanium;2,2,2-trifluoroacetic acid

[12-(2,5-dioxopyrrol-1-yl)-2-oxododecyl]azanium;2,2,2-trifluoroacetic acid (PubChem CID 167659843) has the molecular formula C18H28F3N2O5+ and a molecular weight of 409.43 g/mol. Its IUPAC name is [12-(2,5-dioxopyrrol-1-yl)-2-oxododecyl]azanium;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[12-(2,5-dioxopyrrol-1-yl)-2-oxododecyl]azanium;2,2,2-trifluoroacetic acid
PubChem CID167659843
Molecular FormulaC18H28F3N2O5+
Molecular Weight409.43 g/mol
Exact Mass409.19
IUPAC Name[12-(2,5-dioxopyrrol-1-yl)-2-oxododecyl]azanium;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[NH3+]CC(=O)CCCCCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C16H26N2O3.C2HF3O2/c17-13-14(19)9-7-5-3-1-2-4-6-8-12-18-15(20)10-11-16(18)21;3-2(4,5)1(6)7/h10-11H,1-9,12-13,17H2;(H,6,7)/p+1
InChIKeyHCRDUPQHCGGXHX-UHFFFAOYSA-O
XLogP1.87
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [12-(2,5-dioxopyrrol-1-yl)-2-oxododecyl]azanium;2,2,2-trifluoroacetic acid?
The IUPAC name of [12-(2,5-dioxopyrrol-1-yl)-2-oxododecyl]azanium;2,2,2-trifluoroacetic acid (CID 167659843) is [12-(2,5-dioxopyrrol-1-yl)-2-oxododecyl]azanium;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [12-(2,5-dioxopyrrol-1-yl)-2-oxododecyl]azanium;2,2,2-trifluoroacetic acid?
The canonical SMILES for [12-(2,5-dioxopyrrol-1-yl)-2-oxododecyl]azanium;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[NH3+]CC(=O)CCCCCCCCCCN1C(=O)C=CC1=O.
What is the InChIKey of [12-(2,5-dioxopyrrol-1-yl)-2-oxododecyl]azanium;2,2,2-trifluoroacetic acid?
The InChIKey is HCRDUPQHCGGXHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H26N2O3.C2HF3O2/c17-13-14(19)9-7-5-3-1-2-4-6-8-12-18-15(20)10-11-16(18)21;3-2(4,5)1(6)7/h10-11H,1-9,12-13,17H2;(H,6,7)/p+1.
What are the key properties of [12-(2,5-dioxopyrrol-1-yl)-2-oxododecyl]azanium;2,2,2-trifluoroacetic acid?
[12-(2,5-dioxopyrrol-1-yl)-2-oxododecyl]azanium;2,2,2-trifluoroacetic acid has a molecular weight of 409.43 g/mol, XLogP of 1.87, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [12-(2,5-dioxopyrrol-1-yl)-2-oxododecyl]azanium;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167659843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).