disodium;2-[[(2S)-2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+)

C23H28GdN3Na2O11 — CID 53240376

IUPACdisodium;2-[[(2S)-2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+)
SMILESCCOc1ccc(C[C@@H](CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])cc1.[Gd+3].[Na+].[Na+]
InChIInChI=1S/C23H33N3O11.Gd.2Na/c1-2-37-18-5-3-16(4-6-18)9-17(26(14-22(33)34)15-23(35)36)10-24(11-19(27)28)7-8-25(12-20(29)30)13-21(31)32;;;/h3-6,17H,2,7-15H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36);;;/q;+3;2*+1/p-5/t17-;;;/m0.../s1
InChIKeySLYTULCOCGSBBJ-FCQHKQNSSA-I
MW725.72 g/mol
LogP-13.34
Rot. Bonds20

About disodium;2-[[(2S)-2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+)

disodium;2-[[(2S)-2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+) (PubChem CID 53240376) has the molecular formula C23H28GdN3Na2O11 and a molecular weight of 725.72 g/mol. Its IUPAC name is disodium;2-[[(2S)-2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+).

Molecular Properties

Compound Namedisodium;2-[[(2S)-2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+)
PubChem CID53240376
Molecular FormulaC23H28GdN3Na2O11
Molecular Weight725.72 g/mol
Exact Mass726.08
IUPAC Namedisodium;2-[[(2S)-2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+)
SMILESCCOc1ccc(C[C@@H](CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])cc1.[Gd+3].[Na+].[Na+]
InChIInChI=1S/C23H33N3O11.Gd.2Na/c1-2-37-18-5-3-16(4-6-18)9-17(26(14-22(33)34)15-23(35)36)10-24(11-19(27)28)7-8-25(12-20(29)30)13-21(31)32;;;/h3-6,17H,2,7-15H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36);;;/q;+3;2*+1/p-5/t17-;;;/m0.../s1
InChIKeySLYTULCOCGSBBJ-FCQHKQNSSA-I
XLogP-13.34
TPSA219.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.72
LogP ≤ 5-13.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Related Compounds

pentasodium;2-[[2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate
CID 15845458
2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
CID 146536191
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]acetic acid
CID 123308327
2-[carboxymethyl-[2-[[(2S)-2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]-3-(4-ethoxyphenyl)propyl]-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
CID 163694387
2-[2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]ethyl-ethylamino]acetic acid
CID 151018135
tert-butyl 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-ethoxyphenyl)propyl]amino]acetate
CID 54114553
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-(4-ethylphenyl)propyl]amino]acetic acid
CID 142590540
2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[4-[[2-(2-propoxyethoxy)acetyl]amino]phenyl]propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;methane
CID 163645157
2-[[2-[bis(carboxymethyl)amino]-3-(3-bromo-4-ethoxyphenyl)propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 67746014
tert-butyl 2-[[1-bromo-3-(4-ethoxyphenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 67571121
2-[[2-[bis(carboxylatomethyl)amino]-3-(1,3-diphenylpropan-2-yloxy-hydroxy-oxidophosphaniumyl)oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+)
CID 159707489
2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-hydroxyphenyl)propyl]amino]acetic acid
CID 163320783

Frequently Asked Questions

What is the IUPAC name of disodium;2-[[(2S)-2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+)?
The IUPAC name of disodium;2-[[(2S)-2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+) (CID 53240376) is disodium;2-[[(2S)-2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+).
What is the SMILES notation for disodium;2-[[(2S)-2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+)?
The canonical SMILES for disodium;2-[[(2S)-2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+) is CCOc1ccc(C[C@@H](CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])cc1.[Gd+3].[Na+].[Na+].
What is the InChIKey of disodium;2-[[(2S)-2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+)?
The InChIKey is SLYTULCOCGSBBJ-FCQHKQNSSA-I. The full InChI is InChI=1S/C23H33N3O11.Gd.2Na/c1-2-37-18-5-3-16(4-6-18)9-17(26(14-22(33)34)15-23(35)36)10-24(11-19(27)28)7-8-25(12-20(29)30)13-21(31)32;;;/h3-6,17H,2,7-15H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36);;;/q;+3;2*+1/p-5/t17-;;;/m0.../s1.
What are the key properties of disodium;2-[[(2S)-2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+)?
disodium;2-[[(2S)-2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+) has a molecular weight of 725.72 g/mol, XLogP of -13.34, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[[(2S)-2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+) is sourced from PubChem (CID 53240376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).