2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triaza-10-azoniacyclododec-1-yl]acetic acid hexafluorophosphate

C22H35F6N6O9P — CID 162420653

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triaza-10-azoniacyclododec-1-yl]acetic acid hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.O=C(O)CN1CCN(CC(=O)O)CC[NH+](CC(=O)NCCN2C(=O)C=CC2=O)CCN(CC(=O)O)CC1
InChIInChI=1S/C22H34N6O9.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;1-7(2,3,4,5)6/h1-2H,3-16H2,(H,23,29)(H,32,33)(H,34,35)(H,36,37);/q;-1/p+1
InChIKeyNOQSJCVIESTLJJ-UHFFFAOYSA-O
MW672.52 g/mol
LogP-1.53
Rot. Bonds11

About 2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triaza-10-azoniacyclododec-1-yl]acetic acid hexafluorophosphate

2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triaza-10-azoniacyclododec-1-yl]acetic acid hexafluorophosphate (PubChem CID 162420653) has the molecular formula C22H35F6N6O9P and a molecular weight of 672.52 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-triaza-10-azoniacyclododec-1-yl]acetic acid hexafluorophosphate.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triaza-10-azoniacyclododec-1-yl]acetic acid hexafluorophosphate
PubChem CID162420653
Molecular FormulaC22H35F6N6O9P
Molecular Weight672.52 g/mol
Exact Mass672.21
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triaza-10-azoniacyclododec-1-yl]acetic acid hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.O=C(O)CN1CCN(CC(=O)O)CC[NH+](CC(=O)NCCN2C(=O)C=CC2=O)CCN(CC(=O)O)CC1
InChIInChI=1S/C22H34N6O9.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;1-7(2,3,4,5)6/h1-2H,3-16H2,(H,23,29)(H,32,33)(H,34,35)(H,36,37);/q;-1/p+1
InChIKeyNOQSJCVIESTLJJ-UHFFFAOYSA-O
XLogP-1.53
TPSA192.54 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.52
LogP ≤ 5-1.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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
Maleimide-NOTA
CID 89884074
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-[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
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-[[2-(2,5-Dioxopyrrol-1-yl)acetyl]amino]acetic acid
CID 43635891
2-[4,10-Bis(carboxymethyl)-7-[1-[[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 57610866

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-triaza-10-azoniacyclododec-1-yl]acetic 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-triaza-10-azoniacyclododec-1-yl]acetic acid hexafluorophosphate (CID 162420653) is 2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triaza-10-azoniacyclododec-1-yl]acetic 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-triaza-10-azoniacyclododec-1-yl]acetic 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-triaza-10-azoniacyclododec-1-yl]acetic acid hexafluorophosphate is F[P-](F)(F)(F)(F)F.O=C(O)CN1CCN(CC(=O)O)CC[NH+](CC(=O)NCCN2C(=O)C=CC2=O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triaza-10-azoniacyclododec-1-yl]acetic acid hexafluorophosphate?
The InChIKey is NOQSJCVIESTLJJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H34N6O9.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;1-7(2,3,4,5)6/h1-2H,3-16H2,(H,23,29)(H,32,33)(H,34,35)(H,36,37);/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-triaza-10-azoniacyclododec-1-yl]acetic acid hexafluorophosphate?
2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triaza-10-azoniacyclododec-1-yl]acetic acid hexafluorophosphate has a molecular weight of 672.52 g/mol, XLogP of -1.53, 11 rotatable bonds, 5 hydrogen bond donors, and 9 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-triaza-10-azoniacyclododec-1-yl]acetic acid hexafluorophosphate is sourced from PubChem (CID 162420653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).