sodium;lutetium-177(3+);2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

C16H24LuN4NaO8 — CID 169490819

IUPACsodium;lutetium-177(3+);2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESO=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[177Lu+3].[Na+]
InChIInChI=1S/C16H28N4O8.Lu.Na/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);;/q;+3;+1/p-4/i;1+2;
InChIKeyBOIWWCKKOLQVLO-QCSIMTJTSA-J
MW600.32 g/mol
LogP-10.79
Rot. Bonds8

About sodium;lutetium-177(3+);2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

sodium;lutetium-177(3+);2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 169490819) has the molecular formula C16H24LuN4NaO8 and a molecular weight of 600.32 g/mol. Its IUPAC name is sodium;lutetium-177(3+);2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

Compound Namesodium;lutetium-177(3+);2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
PubChem CID169490819
Molecular FormulaC16H24LuN4NaO8
Molecular Weight600.32 g/mol
Exact Mass600.09
IUPAC Namesodium;lutetium-177(3+);2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESO=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[177Lu+3].[Na+]
InChIInChI=1S/C16H28N4O8.Lu.Na/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);;/q;+3;+1/p-4/i;1+2;
InChIKeyBOIWWCKKOLQVLO-QCSIMTJTSA-J
XLogP-10.79
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.32
LogP ≤ 5-10.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

tetrakis(gadolinium(3+));tris(2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate)
CID 22660456
trisodium;2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 134715404
2-[4,7-bis(carboxylatomethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 59693421
2-[4,7-bis(carboxylatomethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium
CID 59824351
2-[4,7-bis(carboxylatomethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 21301798
trisodium;2-[3-(carboxylatomethyl)-5-methanidyl-1,3,5-triazinan-1-yl]acetate
CID 58730168
cesium 2-piperazin-1-ylacetate
CID 143618324
2-(aziridin-1-yl)acetate;2-[4-(carboxylatomethyl)-7,10-dioxido-1,4,7,10-tetrazacyclododec-1-yl]acetate;ethenone;methane
CID 161153569
dioxidanium;tetrasodium;tetrakis(2-[4,7-bis(carboxylatomethyl)-10-prop-2-ynyl-1,4,7,10-tetrazacyclododec-1-yl]acetate);lutetium;bis(lutetium(3+));dicarbonate;decahydrate
CID 139042663
2-[4,10-bis(carboxylatomethyl)-7-(1-hydroxypropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 22957556
2-[13-(carboxylatomethyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetate;nickel(2+);dihydrate
CID 139142546
potassium 2-(4-cyclohexylpiperazin-1-yl)acetate
CID 23674348

Frequently Asked Questions

What is the IUPAC name of sodium;lutetium-177(3+);2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The IUPAC name of sodium;lutetium-177(3+);2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 169490819) is sodium;lutetium-177(3+);2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.
What is the SMILES notation for sodium;lutetium-177(3+);2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The canonical SMILES for sodium;lutetium-177(3+);2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[177Lu+3].[Na+].
What is the InChIKey of sodium;lutetium-177(3+);2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The InChIKey is BOIWWCKKOLQVLO-QCSIMTJTSA-J. The full InChI is InChI=1S/C16H28N4O8.Lu.Na/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);;/q;+3;+1/p-4/i;1+2;.
What are the key properties of sodium;lutetium-177(3+);2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
sodium;lutetium-177(3+);2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 600.32 g/mol, XLogP of -10.79, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;lutetium-177(3+);2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 169490819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).