2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis((1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl) acetate)

C54H100N6O20 — CID 18371954

IUPAC2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis((1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl) acetate)
SMILESCC(=O)OC1CC(C)(C)[NH+](O)C(C)(C)C1.CC(=O)OC1CC(C)(C)[NH+](O)C(C)(C)C1.CC(=O)OC1CC(C)(C)[NH+](O)C(C)(C)C1.CC(=O)OC1CC(C)(C)[NH+](O)C(C)(C)C1.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/4C11H21NO3.C10H16N2O8/c4*1-8(13)15-9-6-10(2,3)12(14)11(4,5)7-9;13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h4*9,14H,6-7H2,1-5H3;1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyHZQQEOPZFAMBRI-UHFFFAOYSA-N
MW1153.42 g/mol
LogP-5.24
Rot. Bonds15

About 2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis((1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl) acetate)

2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis((1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl) acetate) (PubChem CID 18371954) has the molecular formula C54H100N6O20 and a molecular weight of 1153.42 g/mol. Its IUPAC name is 2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis((1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl) acetate).

Molecular Properties

Compound Name2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis((1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl) acetate)
PubChem CID18371954
Molecular FormulaC54H100N6O20
Molecular Weight1153.42 g/mol
Exact Mass1152.70
IUPAC Name2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis((1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl) acetate)
SMILESCC(=O)OC1CC(C)(C)[NH+](O)C(C)(C)C1.CC(=O)OC1CC(C)(C)[NH+](O)C(C)(C)C1.CC(=O)OC1CC(C)(C)[NH+](O)C(C)(C)C1.CC(=O)OC1CC(C)(C)[NH+](O)C(C)(C)C1.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/4C11H21NO3.C10H16N2O8/c4*1-8(13)15-9-6-10(2,3)12(14)11(4,5)7-9;13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h4*9,14H,6-7H2,1-5H3;1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyHZQQEOPZFAMBRI-UHFFFAOYSA-N
XLogP-5.24
TPSA370.88 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001153.42
LogP ≤ 5-5.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis((1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl) acetate)?
The IUPAC name of 2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis((1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl) acetate) (CID 18371954) is 2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis((1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl) acetate).
What is the SMILES notation for 2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis((1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl) acetate)?
The canonical SMILES for 2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis((1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl) acetate) is CC(=O)OC1CC(C)(C)[NH+](O)C(C)(C)C1.CC(=O)OC1CC(C)(C)[NH+](O)C(C)(C)C1.CC(=O)OC1CC(C)(C)[NH+](O)C(C)(C)C1.CC(=O)OC1CC(C)(C)[NH+](O)C(C)(C)C1.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].
What is the InChIKey of 2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis((1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl) acetate)?
The InChIKey is HZQQEOPZFAMBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/4C11H21NO3.C10H16N2O8/c4*1-8(13)15-9-6-10(2,3)12(14)11(4,5)7-9;13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h4*9,14H,6-7H2,1-5H3;1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis((1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl) acetate)?
2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis((1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl) acetate) has a molecular weight of 1153.42 g/mol, XLogP of -5.24, 15 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis((1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl) acetate) is sourced from PubChem (CID 18371954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).