1-(12-amino-11-oxododecyl)pyrrole-2,5-dione;[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]azanium;2,2,2-trifluoroacetic acid

C26H38F3N4O8+ — CID 161327236

IUPAC1-(12-amino-11-oxododecyl)pyrrole-2,5-dione;[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]azanium;2,2,2-trifluoroacetic acid
SMILESNCC(=O)CCCCCCCCCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F.[NH3+]CC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C16H26N2O3.C8H10N2O3.C2HF3O2/c17-13-14(19)9-7-5-3-1-2-4-6-8-12-18-15(20)10-11-16(18)21;9-5-6(11)3-4-10-7(12)1-2-8(10)13;3-2(4,5)1(6)7/h10-11H,1-9,12-13,17H2;1-2H,3-5,9H2;(H,6,7)/p+1
InChIKeyWWKWXLHNJUZDOA-UHFFFAOYSA-O
MW591.60 g/mol
LogP0.70
Rot. Bonds16

About 1-(12-amino-11-oxododecyl)pyrrole-2,5-dione;[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]azanium;2,2,2-trifluoroacetic acid

1-(12-amino-11-oxododecyl)pyrrole-2,5-dione;[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]azanium;2,2,2-trifluoroacetic acid (PubChem CID 161327236) has the molecular formula C26H38F3N4O8+ and a molecular weight of 591.60 g/mol. Its IUPAC name is 1-(12-amino-11-oxododecyl)pyrrole-2,5-dione;[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]azanium;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(12-amino-11-oxododecyl)pyrrole-2,5-dione;[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]azanium;2,2,2-trifluoroacetic acid
PubChem CID161327236
Molecular FormulaC26H38F3N4O8+
Molecular Weight591.60 g/mol
Exact Mass591.26
IUPAC Name1-(12-amino-11-oxododecyl)pyrrole-2,5-dione;[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]azanium;2,2,2-trifluoroacetic acid
SMILESNCC(=O)CCCCCCCCCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F.[NH3+]CC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C16H26N2O3.C8H10N2O3.C2HF3O2/c17-13-14(19)9-7-5-3-1-2-4-6-8-12-18-15(20)10-11-16(18)21;9-5-6(11)3-4-10-7(12)1-2-8(10)13;3-2(4,5)1(6)7/h10-11H,1-9,12-13,17H2;1-2H,3-5,9H2;(H,6,7)/p+1
InChIKeyWWKWXLHNJUZDOA-UHFFFAOYSA-O
XLogP0.70
TPSA199.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.60
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 1-(12-amino-11-oxododecyl)pyrrole-2,5-dione;[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]azanium;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(12-amino-11-oxododecyl)pyrrole-2,5-dione;[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]azanium;2,2,2-trifluoroacetic acid (CID 161327236) is 1-(12-amino-11-oxododecyl)pyrrole-2,5-dione;[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]azanium;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(12-amino-11-oxododecyl)pyrrole-2,5-dione;[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]azanium;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(12-amino-11-oxododecyl)pyrrole-2,5-dione;[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]azanium;2,2,2-trifluoroacetic acid is NCC(=O)CCCCCCCCCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F.[NH3+]CC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 1-(12-amino-11-oxododecyl)pyrrole-2,5-dione;[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]azanium;2,2,2-trifluoroacetic acid?
The InChIKey is WWKWXLHNJUZDOA-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H26N2O3.C8H10N2O3.C2HF3O2/c17-13-14(19)9-7-5-3-1-2-4-6-8-12-18-15(20)10-11-16(18)21;9-5-6(11)3-4-10-7(12)1-2-8(10)13;3-2(4,5)1(6)7/h10-11H,1-9,12-13,17H2;1-2H,3-5,9H2;(H,6,7)/p+1.
What are the key properties of 1-(12-amino-11-oxododecyl)pyrrole-2,5-dione;[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]azanium;2,2,2-trifluoroacetic acid?
1-(12-amino-11-oxododecyl)pyrrole-2,5-dione;[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]azanium;2,2,2-trifluoroacetic acid has a molecular weight of 591.60 g/mol, XLogP of 0.70, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(12-amino-11-oxododecyl)pyrrole-2,5-dione;[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]azanium;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161327236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).