2-[4,7-bis(carboxylatomethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium

C15H25GdN4O6-3 — CID 59824351

IUPAC2-[4,7-bis(carboxylatomethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium
SMILESCN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd]
InChIInChI=1S/C15H28N4O6.Gd/c1-16-2-4-17(10-13(20)21)6-8-19(12-15(24)25)9-7-18(5-3-16)11-14(22)23;/h2-12H2,1H3,(H,20,21)(H,22,23)(H,24,25);/p-3
InChIKeyDSPCJJXBEFLJDQ-UHFFFAOYSA-K
MW514.64 g/mol
LogP-5.91
Rot. Bonds6

About 2-[4,7-bis(carboxylatomethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium

2-[4,7-bis(carboxylatomethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium (PubChem CID 59824351) has the molecular formula C15H25GdN4O6-3 and a molecular weight of 514.64 g/mol. Its IUPAC name is 2-[4,7-bis(carboxylatomethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium.

Molecular Properties

Compound Name2-[4,7-bis(carboxylatomethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium
PubChem CID59824351
Molecular FormulaC15H25GdN4O6-3
Molecular Weight514.64 g/mol
Exact Mass515.10
IUPAC Name2-[4,7-bis(carboxylatomethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium
SMILESCN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd]
InChIInChI=1S/C15H28N4O6.Gd/c1-16-2-4-17(10-13(20)21)6-8-19(12-15(24)25)9-7-18(5-3-16)11-14(22)23;/h2-12H2,1H3,(H,20,21)(H,22,23)(H,24,25);/p-3
InChIKeyDSPCJJXBEFLJDQ-UHFFFAOYSA-K
XLogP-5.91
TPSA133.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.64
LogP ≤ 5-5.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[4,7-bis(carboxylatomethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium with MolForge

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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
sodium;lutetium-177(3+);2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 169490819
2-[4,7-bis(carboxylatomethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 21301798
2-[4,7-bis(carboxylatomethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 59693421
trisodium;2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 134715404
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
1,2-bis(4-methylpiperazin-1-yl)ethanone
CID 160964399
1-(4-methylpiperazin-1-yl)but-3-en-2-one
CID 162736650
2-[4,10-bis(carboxylatomethyl)-7-(1-hydroxypropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 22957556
2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 137448382
2-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid
CID 159982673
calcium;carbon dioxide;2-[7-ethyl-4-methyl-10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 157187834

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxylatomethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium?
The IUPAC name of 2-[4,7-bis(carboxylatomethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium (CID 59824351) is 2-[4,7-bis(carboxylatomethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium.
What is the SMILES notation for 2-[4,7-bis(carboxylatomethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium?
The canonical SMILES for 2-[4,7-bis(carboxylatomethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium is CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd].
What is the InChIKey of 2-[4,7-bis(carboxylatomethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium?
The InChIKey is DSPCJJXBEFLJDQ-UHFFFAOYSA-K. The full InChI is InChI=1S/C15H28N4O6.Gd/c1-16-2-4-17(10-13(20)21)6-8-19(12-15(24)25)9-7-18(5-3-16)11-14(22)23;/h2-12H2,1H3,(H,20,21)(H,22,23)(H,24,25);/p-3.
What are the key properties of 2-[4,7-bis(carboxylatomethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium?
2-[4,7-bis(carboxylatomethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium has a molecular weight of 514.64 g/mol, XLogP of -5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxylatomethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium is sourced from PubChem (CID 59824351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).