2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;pentakis(1,2,2,6,6-pentamethylpiperidin-4-one)

C64H118N8O15 — CID 173026071

IUPAC2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;pentakis(1,2,2,6,6-pentamethylpiperidin-4-one)
SMILESCN1C(C)(C)CC(=O)CC1(C)C.CN1C(C)(C)CC(=O)CC1(C)C.CN1C(C)(C)CC(=O)CC1(C)C.CN1C(C)(C)CC(=O)CC1(C)C.CN1C(C)(C)CC(=O)CC1(C)C.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChIInChI=1S/C14H23N3O10.5C10H19NO/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;5*1-9(2)6-8(12)7-10(3,4)11(9)5/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);5*6-7H2,1-5H3
InChIKeyIAEAILCIJUFXNE-UHFFFAOYSA-N
MW1239.69 g/mol
LogP6.51
Rot. Bonds16

About 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;pentakis(1,2,2,6,6-pentamethylpiperidin-4-one)

2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;pentakis(1,2,2,6,6-pentamethylpiperidin-4-one) (PubChem CID 173026071) has the molecular formula C64H118N8O15 and a molecular weight of 1239.69 g/mol. Its IUPAC name is 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;pentakis(1,2,2,6,6-pentamethylpiperidin-4-one).

Molecular Properties

Compound Name2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;pentakis(1,2,2,6,6-pentamethylpiperidin-4-one)
PubChem CID173026071
Molecular FormulaC64H118N8O15
Molecular Weight1239.69 g/mol
Exact Mass1238.87
IUPAC Name2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;pentakis(1,2,2,6,6-pentamethylpiperidin-4-one)
SMILESCN1C(C)(C)CC(=O)CC1(C)C.CN1C(C)(C)CC(=O)CC1(C)C.CN1C(C)(C)CC(=O)CC1(C)C.CN1C(C)(C)CC(=O)CC1(C)C.CN1C(C)(C)CC(=O)CC1(C)C.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChIInChI=1S/C14H23N3O10.5C10H19NO/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;5*1-9(2)6-8(12)7-10(3,4)11(9)5/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);5*6-7H2,1-5H3
InChIKeyIAEAILCIJUFXNE-UHFFFAOYSA-N
XLogP6.51
TPSA297.77 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001239.69
LogP ≤ 56.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;pentakis(1,2,2,6,6-pentamethylpiperidin-4-one) with MolForge

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Related Compounds

2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)oxyethyl]amino]ethyl]amino]acetic acid
CID 50943678
tripotassium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;bis(1-(2-hydroxy-2-methylpropoxy)-2,2,6,6-tetramethylpiperidin-4-one)
CID 173123427
azane;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;platinum(4+)
CID 73213829
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;pentakis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ol)
CID 173025963
Pentasodium (carboxymethylimino)bis(ethylene-nitrilo)tetraacetic acid
CID 131710950
Ca-DTPA
CID 86735184
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;iron(2+)
CID 6396686
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;lanthanum(3+)
CID 10230281
[[bis[2-[bis(diphosphonomethyl)amino]ethyl]amino]-phosphonomethyl]phosphonic acid;pentakis(1,2,2,6,6-pentamethylpiperidin-4-one)
CID 173025983
azane;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;ruthenium
CID 173217392
disodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;iron(3+)
CID 139596317
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl]amino]acetic acid;molecular hydrogen
CID 160537097

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;pentakis(1,2,2,6,6-pentamethylpiperidin-4-one)?
The IUPAC name of 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;pentakis(1,2,2,6,6-pentamethylpiperidin-4-one) (CID 173026071) is 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;pentakis(1,2,2,6,6-pentamethylpiperidin-4-one).
What is the SMILES notation for 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;pentakis(1,2,2,6,6-pentamethylpiperidin-4-one)?
The canonical SMILES for 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;pentakis(1,2,2,6,6-pentamethylpiperidin-4-one) is CN1C(C)(C)CC(=O)CC1(C)C.CN1C(C)(C)CC(=O)CC1(C)C.CN1C(C)(C)CC(=O)CC1(C)C.CN1C(C)(C)CC(=O)CC1(C)C.CN1C(C)(C)CC(=O)CC1(C)C.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;pentakis(1,2,2,6,6-pentamethylpiperidin-4-one)?
The InChIKey is IAEAILCIJUFXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O10.5C10H19NO/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;5*1-9(2)6-8(12)7-10(3,4)11(9)5/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);5*6-7H2,1-5H3.
What are the key properties of 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;pentakis(1,2,2,6,6-pentamethylpiperidin-4-one)?
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;pentakis(1,2,2,6,6-pentamethylpiperidin-4-one) has a molecular weight of 1239.69 g/mol, XLogP of 6.51, 16 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;pentakis(1,2,2,6,6-pentamethylpiperidin-4-one) is sourced from PubChem (CID 173026071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).