tetrakis(gadolinium(3+));tris(2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate)

C48H72Gd4N12O24 — CID 22660456

IUPACtetrakis(gadolinium(3+));tris(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.O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3].[Gd+3].[Gd+3].[Gd+3]
InChIInChI=1S/3C16H28N4O8.4Gd/c3*21-13(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;;;;/h3*1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);;;;/q;;;4*+3/p-12
InChIKeyQGAOQLHFOLNLQQ-UHFFFAOYSA-B
MW1830.16 g/mol
LogP-23.38
Rot. Bonds24

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

tetrakis(gadolinium(3+));tris(2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate) (PubChem CID 22660456) has the molecular formula C48H72Gd4N12O24 and a molecular weight of 1830.16 g/mol. Its IUPAC name is tetrakis(gadolinium(3+));tris(2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate).

Molecular Properties

Compound Nametetrakis(gadolinium(3+));tris(2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate)
PubChem CID22660456
Molecular FormulaC48H72Gd4N12O24
Molecular Weight1830.16 g/mol
Exact Mass1832.17
IUPAC Nametetrakis(gadolinium(3+));tris(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.O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3].[Gd+3].[Gd+3].[Gd+3]
InChIInChI=1S/3C16H28N4O8.4Gd/c3*21-13(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;;;;/h3*1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);;;;/q;;;4*+3/p-12
InChIKeyQGAOQLHFOLNLQQ-UHFFFAOYSA-B
XLogP-23.38
TPSA520.44 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds24
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001830.16
LogP ≤ 5-23.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

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Related Compounds

sodium;lutetium-177(3+);2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 169490819
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
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
2-[4,10-bis(carboxylatomethyl)-7-[(2R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
CID 155802509
2-[4,10-bis(carboxylatomethyl)-7-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
CID 162181882
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
2-[4,7-bis(carboxylatomethyl)-10-[2-oxido-3-(trimethylazaniumyl)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
CID 71535553

Frequently Asked Questions

What is the IUPAC name of tetrakis(gadolinium(3+));tris(2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate)?
The IUPAC name of tetrakis(gadolinium(3+));tris(2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate) (CID 22660456) is tetrakis(gadolinium(3+));tris(2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate).
What is the SMILES notation for tetrakis(gadolinium(3+));tris(2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate)?
The canonical SMILES for tetrakis(gadolinium(3+));tris(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.O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3].[Gd+3].[Gd+3].[Gd+3].
What is the InChIKey of tetrakis(gadolinium(3+));tris(2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate)?
The InChIKey is QGAOQLHFOLNLQQ-UHFFFAOYSA-B. The full InChI is InChI=1S/3C16H28N4O8.4Gd/c3*21-13(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;;;;/h3*1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);;;;/q;;;4*+3/p-12.
What are the key properties of tetrakis(gadolinium(3+));tris(2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate)?
tetrakis(gadolinium(3+));tris(2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate) has a molecular weight of 1830.16 g/mol, XLogP of -23.38, 24 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(gadolinium(3+));tris(2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate) is sourced from PubChem (CID 22660456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).