1-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid)

C22H29F12N5O10 — CID 171317704

IUPAC1-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1C=CC(=O)N1CCN1CCNCCNCCNCC1
InChIInChI=1S/C14H25N5O2.4C2HF3O2/c20-13-1-2-14(21)19(13)12-11-18-9-7-16-5-3-15-4-6-17-8-10-18;4*3-2(4,5)1(6)7/h1-2,15-17H,3-12H2;4*(H,6,7)
InChIKeyDMKICAGBCKWCPB-UHFFFAOYSA-N
MW751.47 g/mol
LogP0.53
Rot. Bonds3

About 1-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid)

1-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 171317704) has the molecular formula C22H29F12N5O10 and a molecular weight of 751.47 g/mol. Its IUPAC name is 1-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid)
PubChem CID171317704
Molecular FormulaC22H29F12N5O10
Molecular Weight751.47 g/mol
Exact Mass751.17
IUPAC Name1-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1C=CC(=O)N1CCN1CCNCCNCCNCC1
InChIInChI=1S/C14H25N5O2.4C2HF3O2/c20-13-1-2-14(21)19(13)12-11-18-9-7-16-5-3-15-4-6-17-8-10-18;4*3-2(4,5)1(6)7/h1-2,15-17H,3-12H2;4*(H,6,7)
InChIKeyDMKICAGBCKWCPB-UHFFFAOYSA-N
XLogP0.53
TPSA225.91 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.47
LogP ≤ 50.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid) (CID 171317704) is 1-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1C=CC(=O)N1CCN1CCNCCNCCNCC1.
What is the InChIKey of 1-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid)?
The InChIKey is DMKICAGBCKWCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O2.4C2HF3O2/c20-13-1-2-14(21)19(13)12-11-18-9-7-16-5-3-15-4-6-17-8-10-18;4*3-2(4,5)1(6)7/h1-2,15-17H,3-12H2;4*(H,6,7).
What are the key properties of 1-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid)?
1-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 751.47 g/mol, XLogP of 0.53, 3 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171317704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).