2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[8-[4-(4-fluorophenyl)butyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethoxy]ethoxy]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;pentakis(2,2,2-trifluoroacetic acid)

C53H69F16N7O19 — CID 71814079

About 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[8-[4-(4-fluorophenyl)butyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethoxy]ethoxy]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;pentakis(2,2,2-trifluoroacetic acid)

2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[8-[4-(4-fluorophenyl)butyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethoxy]ethoxy]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 71814079) has the molecular formula C53H69F16N7O19 and a molecular weight of 1412.13 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[8-[4-(4-fluorophenyl)butyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethoxy]ethoxy]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;pentakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[8-[4-(4-fluorophenyl)butyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethoxy]ethoxy]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;pentakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 71814079
• Molecular Formula: C53H69F16N7O19
• Molecular Weight: 1412.13 g/mol
• Exact Mass: 1411.44
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[8-[4-(4-fluorophenyl)butyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethoxy]ethoxy]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;pentakis(2,2,2-trifluoroacetic acid)
• SMILES: 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=C(O)C(F)(F)F.O=C(O)CN1CCN(CCOCCOCCN2CN(c3ccccc3)C3(CCN(CCCCc4ccc(F)cc4)CC3)C2=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C43H64FN7O9.5C2HF3O2/c44-37-11-9-36(10-12-37)6-4-5-15-45-16-13-43(14-17-45)42(58)50(35-51(43)38-7-2-1-3-8-38)27-29-60-31-30-59-28-26-46-18-20-47(32-39(52)53)22-24-49(34-41(56)57)25-23-48(21-19-46)33-40(54)55;5*3-2(4,5)1(6)7/h1-3,7-12H,4-6,13-35H2,(H,52,53)(H,54,55)(H,56,57);5*(H,6,7)
• InChIKey: OEZVBYPDENYBOF-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 356.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1412.13
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[8-[4-(4-fluorophenyl)butyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethoxy]ethoxy]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;pentakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[8-[4-(4-fluorophenyl)butyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethoxy]ethoxy]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;pentakis(2,2,2-trifluoroacetic acid) (CID 71814079) is 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[8-[4-(4-fluorophenyl)butyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethoxy]ethoxy]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;pentakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[8-[4-(4-fluorophenyl)butyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethoxy]ethoxy]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;pentakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[8-[4-(4-fluorophenyl)butyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethoxy]ethoxy]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;pentakis(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=C(O)C(F)(F)F.O=C(O)CN1CCN(CCOCCOCCN2CN(c3ccccc3)C3(CCN(CCCCc4ccc(F)cc4)CC3)C2=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[8-[4-(4-fluorophenyl)butyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethoxy]ethoxy]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;pentakis(2,2,2-trifluoroacetic acid)?

The InChIKey is OEZVBYPDENYBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H64FN7O9.5C2HF3O2/c44-37-11-9-36(10-12-37)6-4-5-15-45-16-13-43(14-17-45)42(58)50(35-51(43)38-7-2-1-3-8-38)27-29-60-31-30-59-28-26-46-18-20-47(32-39(52)53)22-24-49(34-41(56)57)25-23-48(21-19-46)33-40(54)55;5*3-2(4,5)1(6)7/h1-3,7-12H,4-6,13-35H2,(H,52,53)(H,54,55)(H,56,57);5*(H,6,7).

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[8-[4-(4-fluorophenyl)butyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethoxy]ethoxy]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;pentakis(2,2,2-trifluoroacetic acid)?

2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[8-[4-(4-fluorophenyl)butyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethoxy]ethoxy]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1412.13 g/mol, XLogP of 4.96, 21 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[8-[4-(4-fluorophenyl)butyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethoxy]ethoxy]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 71814079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).