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

C24H36F9N6O11P — CID 171663467

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydron;2,2,2-trifluoroacetic acid;hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.O=C(O)C(F)(F)F.O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCN2C(=O)C=CC2=O)CCN(CC(=O)O)CC1.[H+]
InChIInChI=1S/C22H34N6O9.C2HF3O2.F6P/c29-17(23-3-4-28-18(30)1-2-19(28)31)13-24-5-7-25(14-20(32)33)9-11-27(16-22(36)37)12-10-26(8-6-24)15-21(34)35;3-2(4,5)1(6)7;1-7(2,3,4,5)6/h1-2H,3-16H2,(H,23,29)(H,32,33)(H,34,35)(H,36,37);(H,6,7);/q;;-1/p+1
InChIKeyNZPFTNBDNBTFTI-UHFFFAOYSA-O
MW786.54 g/mol
LogP0.63
Rot. Bonds11

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

2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydron;2,2,2-trifluoroacetic acid;hexafluorophosphate (PubChem CID 171663467) has the molecular formula C24H36F9N6O11P and a molecular weight of 786.54 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydron;2,2,2-trifluoroacetic acid;hexafluorophosphate.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydron;2,2,2-trifluoroacetic acid;hexafluorophosphate
PubChem CID171663467
Molecular FormulaC24H36F9N6O11P
Molecular Weight786.54 g/mol
Exact Mass786.20
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydron;2,2,2-trifluoroacetic acid;hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.O=C(O)C(F)(F)F.O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCN2C(=O)C=CC2=O)CCN(CC(=O)O)CC1.[H+]
InChIInChI=1S/C22H34N6O9.C2HF3O2.F6P/c29-17(23-3-4-28-18(30)1-2-19(28)31)13-24-5-7-25(14-20(32)33)9-11-27(16-22(36)37)12-10-26(8-6-24)15-21(34)35;3-2(4,5)1(6)7;1-7(2,3,4,5)6/h1-2H,3-16H2,(H,23,29)(H,32,33)(H,34,35)(H,36,37);(H,6,7);/q;;-1/p+1
InChIKeyNZPFTNBDNBTFTI-UHFFFAOYSA-O
XLogP0.63
TPSA228.64 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.54
LogP ≤ 50.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydron;2,2,2-trifluoroacetic acid;hexafluorophosphate with MolForge

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

Launch Full Analysis

Related Compounds

Matraxetan
CID 66893931
2-(2-(Bis(carboxymethyl)amino)ethyl-(2-(2-(2,5-dioxopyrrol-1-yl)ethylamino)-2-oxoethyl)amino)acetic acid
CID 29982814
N-(2-aminoethyl)-2-(2,5-dioxopyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid
CID 124091649
Maleimido-mono-amide-DOTA
CID 162420653
1-[2-(1,4,7,10-Tetrazacyclododec-1-yl)ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid)
CID 171317704
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
Maleimido-mono-amide-NOTA TFA Salt (Technical Grade)
CID 171364382
Maleimido-mono-amide-DTPA (TFA)
CID 171364390
2-[2-[Bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 4251659
[N-(2-Maleimidoethyl)]diethylenetriaminepentaacetic Acid Monoamide
CID 10744415
2-[4-[2-[2-(2,5-Dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 58113763
Pyrrole-2,5-dione;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 66653583

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydron;2,2,2-trifluoroacetic acid;hexafluorophosphate?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydron;2,2,2-trifluoroacetic acid;hexafluorophosphate (CID 171663467) is 2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydron;2,2,2-trifluoroacetic acid;hexafluorophosphate.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydron;2,2,2-trifluoroacetic acid;hexafluorophosphate?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydron;2,2,2-trifluoroacetic acid;hexafluorophosphate is F[P-](F)(F)(F)(F)F.O=C(O)C(F)(F)F.O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCN2C(=O)C=CC2=O)CCN(CC(=O)O)CC1.[H+].
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydron;2,2,2-trifluoroacetic acid;hexafluorophosphate?
The InChIKey is NZPFTNBDNBTFTI-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H34N6O9.C2HF3O2.F6P/c29-17(23-3-4-28-18(30)1-2-19(28)31)13-24-5-7-25(14-20(32)33)9-11-27(16-22(36)37)12-10-26(8-6-24)15-21(34)35;3-2(4,5)1(6)7;1-7(2,3,4,5)6/h1-2H,3-16H2,(H,23,29)(H,32,33)(H,34,35)(H,36,37);(H,6,7);/q;;-1/p+1.
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydron;2,2,2-trifluoroacetic acid;hexafluorophosphate?
2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydron;2,2,2-trifluoroacetic acid;hexafluorophosphate has a molecular weight of 786.54 g/mol, XLogP of 0.63, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydron;2,2,2-trifluoroacetic acid;hexafluorophosphate is sourced from PubChem (CID 171663467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).