2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)

C51H85F6N7O25 — CID 155906809

About 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)

2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155906809) has the molecular formula C51H85F6N7O25 and a molecular weight of 1310.25 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155906809
• Molecular Formula: C51H85F6N7O25
• Molecular Weight: 1310.25 g/mol
• Exact Mass: 1309.55
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C47H83N7O21.2C2HF3O2/c55-41(3-6-54-43(57)1-2-44(54)58)48-4-15-65-17-19-67-21-23-69-25-27-71-29-31-73-33-35-75-36-34-74-32-30-72-28-26-70-24-22-68-20-18-66-16-5-49-42(56)37-50-7-9-51(38-45(59)60)11-13-53(40-47(63)64)14-12-52(10-8-50)39-46(61)62;2*3-2(4,5)1(6)7/h1-2H,3-40H2,(H,48,55)(H,49,56)(H,59,60)(H,61,62)(H,63,64);2*(H,6,7)
• InChIKey: ACEFAQHBNGSMAO-UHFFFAOYSA-N
• XLogP: -2.54
• TPSA: 396.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 47
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1310.25
LogP ≤ 5	-2.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) (CID 155906809) is 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ACEFAQHBNGSMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H83N7O21.2C2HF3O2/c55-41(3-6-54-43(57)1-2-44(54)58)48-4-15-65-17-19-67-21-23-69-25-27-71-29-31-73-33-35-75-36-34-74-32-30-72-28-26-70-24-22-68-20-18-66-16-5-49-42(56)37-50-7-9-51(38-45(59)60)11-13-53(40-47(63)64)14-12-52(10-8-50)39-46(61)62;2*3-2(4,5)1(6)7/h1-2H,3-40H2,(H,48,55)(H,49,56)(H,59,60)(H,61,62)(H,63,64);2*(H,6,7).

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)?

2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1310.25 g/mol, XLogP of -2.54, 47 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155906809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).