tris[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium acetate

C20H22N4O8 — CID 22717611

IUPACtris[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium acetate
SMILESCC(=O)[O-].O=C1C=CC(=O)N1CC[NH+](CCN1C(=O)C=CC1=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C18H18N4O6.C2H4O2/c23-13-1-2-14(24)20(13)10-7-19(8-11-21-15(25)3-4-16(21)26)9-12-22-17(27)5-6-18(22)28;1-2(3)4/h1-6H,7-12H2;1H3,(H,3,4)
InChIKeyYOCFVFWBWDPZEH-UHFFFAOYSA-N
MW446.42 g/mol
LogP-4.60
Rot. Bonds9

About tris[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium acetate

tris[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium acetate (PubChem CID 22717611) has the molecular formula C20H22N4O8 and a molecular weight of 446.42 g/mol. Its IUPAC name is tris[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium acetate.

Molecular Properties

Compound Nametris[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium acetate
PubChem CID22717611
Molecular FormulaC20H22N4O8
Molecular Weight446.42 g/mol
Exact Mass446.14
IUPAC Nametris[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium acetate
SMILESCC(=O)[O-].O=C1C=CC(=O)N1CC[NH+](CCN1C(=O)C=CC1=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C18H18N4O6.C2H4O2/c23-13-1-2-14(24)20(13)10-7-19(8-11-21-15(25)3-4-16(21)26)9-12-22-17(27)5-6-18(22)28;1-2(3)4/h1-6H,7-12H2;1H3,(H,3,4)
InChIKeyYOCFVFWBWDPZEH-UHFFFAOYSA-N
XLogP-4.60
TPSA156.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 5-4.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2-(Bis(carboxymethyl)amino)ethyl-(2-(2-(2,5-dioxopyrrol-1-yl)ethylamino)-2-oxoethyl)amino)acetic acid
CID 29982814
1-[2-[4-[2-(2,5-Dioxopyrrol-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid)
CID 171317708
[N-(2-Maleimidoethyl)]diethylenetriaminepentaacetic Acid Monoamide
CID 10744415
1-[2-[2-(2,5-Dioxopyrrol-1-yl)ethyl-[2-(propan-2-ylamino)ethyl]amino]ethyl]pyrrole-2,5-dione
CID 23397602
1-[2-[2-[2-(2,5-Dioxopyrrol-1-yl)ethylamino]ethylamino]ethyl]pyrrole-2,5-dione
CID 57579771
N-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 59281656
2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]-N-[3-(2,5-dioxopyrrol-1-yl)propyl]acetamide
CID 89686090
CID 122513523
CID 122513523
2-[Tris[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]azaniumyl]acetate
CID 132218929
2-[Bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-methylazaniumyl]acetate
CID 132218934
2-[Bis[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid
CID 134285721
2-[2-[Carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-ethylamino]acetic acid
CID 138599243

Frequently Asked Questions

What is the IUPAC name of tris[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium acetate?
The IUPAC name of tris[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium acetate (CID 22717611) is tris[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium acetate.
What is the SMILES notation for tris[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium acetate?
The canonical SMILES for tris[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium acetate is CC(=O)[O-].O=C1C=CC(=O)N1CC[NH+](CCN1C(=O)C=CC1=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of tris[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium acetate?
The InChIKey is YOCFVFWBWDPZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O6.C2H4O2/c23-13-1-2-14(24)20(13)10-7-19(8-11-21-15(25)3-4-16(21)26)9-12-22-17(27)5-6-18(22)28;1-2(3)4/h1-6H,7-12H2;1H3,(H,3,4).
What are the key properties of tris[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium acetate?
tris[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium acetate has a molecular weight of 446.42 g/mol, XLogP of -4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium acetate is sourced from PubChem (CID 22717611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).