disodium;2-[[1-[[2-[carboxylatomethyl(carboxymethyl)amino]-3-hydroxypropyl]-(carboxymethyl)amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetate

C16H25N3Na2O12 — CID 139779911

IUPACdisodium;2-[[1-[[2-[carboxylatomethyl(carboxymethyl)amino]-3-hydroxypropyl]-(carboxymethyl)amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetate
SMILESO=C([O-])CN(CC(=O)O)C(CO)CN(CC(=O)O)CC(CO)N(CC(=O)[O-])CC(=O)O.[Na+].[Na+]
InChIInChI=1S/C16H27N3O12.2Na/c20-8-10(18(4-13(24)25)5-14(26)27)1-17(3-12(22)23)2-11(9-21)19(6-15(28)29)7-16(30)31;;/h10-11,20-21H,1-9H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31);;/q;2*+1/p-2
InChIKeySUBRSHFHYMZPJW-UHFFFAOYSA-L
MW497.37 g/mol
LogP-12.62
Rot. Bonds18

About disodium;2-[[1-[[2-[carboxylatomethyl(carboxymethyl)amino]-3-hydroxypropyl]-(carboxymethyl)amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetate

disodium;2-[[1-[[2-[carboxylatomethyl(carboxymethyl)amino]-3-hydroxypropyl]-(carboxymethyl)amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetate (PubChem CID 139779911) has the molecular formula C16H25N3Na2O12 and a molecular weight of 497.37 g/mol. Its IUPAC name is disodium;2-[[1-[[2-[carboxylatomethyl(carboxymethyl)amino]-3-hydroxypropyl]-(carboxymethyl)amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetate.

Molecular Properties

Compound Namedisodium;2-[[1-[[2-[carboxylatomethyl(carboxymethyl)amino]-3-hydroxypropyl]-(carboxymethyl)amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetate
PubChem CID139779911
Molecular FormulaC16H25N3Na2O12
Molecular Weight497.37 g/mol
Exact Mass497.12
IUPAC Namedisodium;2-[[1-[[2-[carboxylatomethyl(carboxymethyl)amino]-3-hydroxypropyl]-(carboxymethyl)amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetate
SMILESO=C([O-])CN(CC(=O)O)C(CO)CN(CC(=O)O)CC(CO)N(CC(=O)[O-])CC(=O)O.[Na+].[Na+]
InChIInChI=1S/C16H27N3O12.2Na/c20-8-10(18(4-13(24)25)5-14(26)27)1-17(3-12(22)23)2-11(9-21)19(6-15(28)29)7-16(30)31;;/h10-11,20-21H,1-9H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31);;/q;2*+1/p-2
InChIKeySUBRSHFHYMZPJW-UHFFFAOYSA-L
XLogP-12.62
TPSA242.34 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.37
LogP ≤ 5-12.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze disodium;2-[[1-[[2-[carboxylatomethyl(carboxymethyl)amino]-3-hydroxypropyl]-(carboxymethyl)amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;2-[[(2S)-1-[bis(carboxymethyl)amino]propan-2-yl]-(carboxymethyl)amino]acetate;samarium
CID 164512797
2-[[(2S)-1-[benzyl-[(2S)-2-[bis(carboxymethyl)amino]-3-hydroxypropyl]amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetic acid
CID 101488655
2-[bis(carboxymethyl)amino]acetate;2-[carboxylatomethyl(carboxymethyl)amino]acetate;gadolinium(2+);hydrate
CID 6394562
disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;ethane-1,2-diol
CID 173350025
disodium;2-[[(1S)-1-carboxy-2-hydroxyethyl]-(carboxylatomethyl)amino]acetate
CID 159253768
trisodium;2-[bis(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 175837109
dipotassium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 173100294
disodium;azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 173365071
disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;heptahydrate
CID 173335259
disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrahydrate
CID 18996428
trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;trihydrate
CID 5284392
2-[[(2R)-2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid
CID 58212128

Frequently Asked Questions

What is the IUPAC name of disodium;2-[[1-[[2-[carboxylatomethyl(carboxymethyl)amino]-3-hydroxypropyl]-(carboxymethyl)amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetate?
The IUPAC name of disodium;2-[[1-[[2-[carboxylatomethyl(carboxymethyl)amino]-3-hydroxypropyl]-(carboxymethyl)amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetate (CID 139779911) is disodium;2-[[1-[[2-[carboxylatomethyl(carboxymethyl)amino]-3-hydroxypropyl]-(carboxymethyl)amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetate.
What is the SMILES notation for disodium;2-[[1-[[2-[carboxylatomethyl(carboxymethyl)amino]-3-hydroxypropyl]-(carboxymethyl)amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetate?
The canonical SMILES for disodium;2-[[1-[[2-[carboxylatomethyl(carboxymethyl)amino]-3-hydroxypropyl]-(carboxymethyl)amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetate is O=C([O-])CN(CC(=O)O)C(CO)CN(CC(=O)O)CC(CO)N(CC(=O)[O-])CC(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;2-[[1-[[2-[carboxylatomethyl(carboxymethyl)amino]-3-hydroxypropyl]-(carboxymethyl)amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetate?
The InChIKey is SUBRSHFHYMZPJW-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H27N3O12.2Na/c20-8-10(18(4-13(24)25)5-14(26)27)1-17(3-12(22)23)2-11(9-21)19(6-15(28)29)7-16(30)31;;/h10-11,20-21H,1-9H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31);;/q;2*+1/p-2.
What are the key properties of disodium;2-[[1-[[2-[carboxylatomethyl(carboxymethyl)amino]-3-hydroxypropyl]-(carboxymethyl)amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetate?
disodium;2-[[1-[[2-[carboxylatomethyl(carboxymethyl)amino]-3-hydroxypropyl]-(carboxymethyl)amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetate has a molecular weight of 497.37 g/mol, XLogP of -12.62, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[[1-[[2-[carboxylatomethyl(carboxymethyl)amino]-3-hydroxypropyl]-(carboxymethyl)amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetate is sourced from PubChem (CID 139779911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).