tetrasodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;(2S)-2-[carboxylatomethyl(carboxymethyl)amino]-5-hydroxy-5-oxopentanoate

C33H52N6Na4O25+2 — CID 160843469

IUPACtetrasodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;(2S)-2-[carboxylatomethyl(carboxymethyl)amino]-5-hydroxy-5-oxopentanoate
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O.O=C(O)CN(CCO)CCN(CC(=O)O)CC(=O)O.O=C([O-])CN(CC(=O)O)[C@@H](CCC(=O)O)C(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C14H23N3O10.C10H18N2O7.C9H13NO8.4Na/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;13-4-3-11(5-8(14)15)1-2-12(6-9(16)17)7-10(18)19;11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16;;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);13H,1-7H2,(H,14,15)(H,16,17)(H,18,19);5H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18);;;;/q;;;4*+1/p-2/t;;5-;;;;/m..0..../s1
InChIKeyCTZFMRSFYBMKGS-BIGQKXQUSA-L
MW1024.76 g/mol
LogP-20.73
Rot. Bonds36

About tetrasodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;(2S)-2-[carboxylatomethyl(carboxymethyl)amino]-5-hydroxy-5-oxopentanoate

tetrasodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;(2S)-2-[carboxylatomethyl(carboxymethyl)amino]-5-hydroxy-5-oxopentanoate (PubChem CID 160843469) has the molecular formula C33H52N6Na4O25+2 and a molecular weight of 1024.76 g/mol. Its IUPAC name is tetrasodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;(2S)-2-[carboxylatomethyl(carboxymethyl)amino]-5-hydroxy-5-oxopentanoate.

Molecular Properties

Compound Nametetrasodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;(2S)-2-[carboxylatomethyl(carboxymethyl)amino]-5-hydroxy-5-oxopentanoate
PubChem CID160843469
Molecular FormulaC33H52N6Na4O25+2
Molecular Weight1024.76 g/mol
Exact Mass1024.26
IUPAC Nametetrasodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;(2S)-2-[carboxylatomethyl(carboxymethyl)amino]-5-hydroxy-5-oxopentanoate
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O.O=C(O)CN(CCO)CCN(CC(=O)O)CC(=O)O.O=C([O-])CN(CC(=O)O)[C@@H](CCC(=O)O)C(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C14H23N3O10.C10H18N2O7.C9H13NO8.4Na/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;13-4-3-11(5-8(14)15)1-2-12(6-9(16)17)7-10(18)19;11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16;;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);13H,1-7H2,(H,14,15)(H,16,17)(H,18,19);5H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18);;;;/q;;;4*+1/p-2/t;;5-;;;;/m..0..../s1
InChIKeyCTZFMRSFYBMKGS-BIGQKXQUSA-L
XLogP-20.73
TPSA492.93 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds36
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001024.76
LogP ≤ 5-20.73
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Analyze tetrasodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;(2S)-2-[carboxylatomethyl(carboxymethyl)amino]-5-hydroxy-5-oxopentanoate with MolForge

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Related Compounds

trisodium;tris(2-[carboxymethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]ethyl]amino]acetate)
CID 173437538
calcium;disodium;(2S)-2-[bis(carboxylatomethyl)amino]pentanedioate
CID 139816713
disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;ethane-1,2-diol
CID 173350025
hexasodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;hydride
CID 173154313
trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(2-hydroxyethyl)amino]acetate;dihydrate
CID 91886533
trisodium;2-[bis[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]acetate;methane
CID 172874974
sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron;molecular hydrogen
CID 100981794
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
dipotassium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 173100294
trisodium;2-[bis(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 175837109
disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrahydrate
CID 18996428

Frequently Asked Questions

What is the IUPAC name of tetrasodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;(2S)-2-[carboxylatomethyl(carboxymethyl)amino]-5-hydroxy-5-oxopentanoate?
The IUPAC name of tetrasodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;(2S)-2-[carboxylatomethyl(carboxymethyl)amino]-5-hydroxy-5-oxopentanoate (CID 160843469) is tetrasodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;(2S)-2-[carboxylatomethyl(carboxymethyl)amino]-5-hydroxy-5-oxopentanoate.
What is the SMILES notation for tetrasodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;(2S)-2-[carboxylatomethyl(carboxymethyl)amino]-5-hydroxy-5-oxopentanoate?
The canonical SMILES for tetrasodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;(2S)-2-[carboxylatomethyl(carboxymethyl)amino]-5-hydroxy-5-oxopentanoate is O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O.O=C(O)CN(CCO)CCN(CC(=O)O)CC(=O)O.O=C([O-])CN(CC(=O)O)[C@@H](CCC(=O)O)C(=O)[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;(2S)-2-[carboxylatomethyl(carboxymethyl)amino]-5-hydroxy-5-oxopentanoate?
The InChIKey is CTZFMRSFYBMKGS-BIGQKXQUSA-L. The full InChI is InChI=1S/C14H23N3O10.C10H18N2O7.C9H13NO8.4Na/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;13-4-3-11(5-8(14)15)1-2-12(6-9(16)17)7-10(18)19;11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16;;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);13H,1-7H2,(H,14,15)(H,16,17)(H,18,19);5H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18);;;;/q;;;4*+1/p-2/t;;5-;;;;/m..0..../s1.
What are the key properties of tetrasodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;(2S)-2-[carboxylatomethyl(carboxymethyl)amino]-5-hydroxy-5-oxopentanoate?
tetrasodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;(2S)-2-[carboxylatomethyl(carboxymethyl)amino]-5-hydroxy-5-oxopentanoate has a molecular weight of 1024.76 g/mol, XLogP of -20.73, 36 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;(2S)-2-[carboxylatomethyl(carboxymethyl)amino]-5-hydroxy-5-oxopentanoate is sourced from PubChem (CID 160843469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).