2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);trihydrate

C16H32GdN5O11 — CID 76964236

IUPAC2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);trihydrate
SMILESCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NC)CC(=O)[O-])CC(=O)[O-].O.O.O.[Gd+3]
InChIInChI=1S/C16H29N5O8.Gd.3H2O/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;;;;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);;3*1H2/q;+3;;;/p-3
InChIKeyWYKPQCVMUQQKCL-UHFFFAOYSA-K
MW627.71 g/mol
LogP-9.84
Rot. Bonds16

About 2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);trihydrate

2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);trihydrate (PubChem CID 76964236) has the molecular formula C16H32GdN5O11 and a molecular weight of 627.71 g/mol. Its IUPAC name is 2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);trihydrate.

Molecular Properties

Compound Name2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);trihydrate
PubChem CID76964236
Molecular FormulaC16H32GdN5O11
Molecular Weight627.71 g/mol
Exact Mass628.13
IUPAC Name2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);trihydrate
SMILESCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NC)CC(=O)[O-])CC(=O)[O-].O.O.O.[Gd+3]
InChIInChI=1S/C16H29N5O8.Gd.3H2O/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;;;;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);;3*1H2/q;+3;;;/p-3
InChIKeyWYKPQCVMUQQKCL-UHFFFAOYSA-K
XLogP-9.84
TPSA282.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.71
LogP ≤ 5-9.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);trihydrate?
The IUPAC name of 2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);trihydrate (CID 76964236) is 2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);trihydrate.
What is the SMILES notation for 2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);trihydrate?
The canonical SMILES for 2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);trihydrate is CNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NC)CC(=O)[O-])CC(=O)[O-].O.O.O.[Gd+3].
What is the InChIKey of 2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);trihydrate?
The InChIKey is WYKPQCVMUQQKCL-UHFFFAOYSA-K. The full InChI is InChI=1S/C16H29N5O8.Gd.3H2O/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;;;;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);;3*1H2/q;+3;;;/p-3.
What are the key properties of 2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);trihydrate?
2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);trihydrate has a molecular weight of 627.71 g/mol, XLogP of -9.84, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);trihydrate is sourced from PubChem (CID 76964236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).