2-[16-[bis(1-hydroperoxyethenyl)amino]hexadecyl-(carboxymethyl)amino]acetic acid

C24H44N2O8 — CID 20818022

IUPAC2-[16-[bis(1-hydroperoxyethenyl)amino]hexadecyl-(carboxymethyl)amino]acetic acid
SMILESC=C(OO)N(CCCCCCCCCCCCCCCCN(CC(=O)O)CC(=O)O)C(=C)OO
InChIInChI=1S/C24H44N2O8/c1-21(33-31)26(22(2)34-32)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-25(19-23(27)28)20-24(29)30/h31-32H,1-20H2,(H,27,28)(H,29,30)
InChIKeyFGRAGUKKYMSDSH-UHFFFAOYSA-N
MW488.62 g/mol
LogP5.14
Rot. Bonds25

About 2-[16-[bis(1-hydroperoxyethenyl)amino]hexadecyl-(carboxymethyl)amino]acetic acid

2-[16-[bis(1-hydroperoxyethenyl)amino]hexadecyl-(carboxymethyl)amino]acetic acid (PubChem CID 20818022) has the molecular formula C24H44N2O8 and a molecular weight of 488.62 g/mol. Its IUPAC name is 2-[16-[bis(1-hydroperoxyethenyl)amino]hexadecyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[16-[bis(1-hydroperoxyethenyl)amino]hexadecyl-(carboxymethyl)amino]acetic acid
PubChem CID20818022
Molecular FormulaC24H44N2O8
Molecular Weight488.62 g/mol
Exact Mass488.31
IUPAC Name2-[16-[bis(1-hydroperoxyethenyl)amino]hexadecyl-(carboxymethyl)amino]acetic acid
SMILESC=C(OO)N(CCCCCCCCCCCCCCCCN(CC(=O)O)CC(=O)O)C(=C)OO
InChIInChI=1S/C24H44N2O8/c1-21(33-31)26(22(2)34-32)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-25(19-23(27)28)20-24(29)30/h31-32H,1-20H2,(H,27,28)(H,29,30)
InChIKeyFGRAGUKKYMSDSH-UHFFFAOYSA-N
XLogP5.14
TPSA140.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-[carboxymethyl(hexyl)amino]acetic acid
CID 23422372
2-[5-buta-1,3-dien-2-yloxypentyl(carboxymethyl)amino]acetic acid
CID 142004831
5-[bis(carboxymethyl)amino]pentanoic acid
CID 23422745
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethene
CID 158664985
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;formaldehyde
CID 87841123
2-[di(pentadecyl)amino]acetic acid
CID 101313622
3-[carboxymethyl(1-hydroperoxyethenyl)amino]propanoic acid
CID 59121414
azane;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;ruthenium
CID 173217392
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;yttrium(3+)
CID 23618997
dilithium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 10149598
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;chromium(2+)
CID 21278558
azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrogen peroxide
CID 118382822

Frequently Asked Questions

What is the IUPAC name of 2-[16-[bis(1-hydroperoxyethenyl)amino]hexadecyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[16-[bis(1-hydroperoxyethenyl)amino]hexadecyl-(carboxymethyl)amino]acetic acid (CID 20818022) is 2-[16-[bis(1-hydroperoxyethenyl)amino]hexadecyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[16-[bis(1-hydroperoxyethenyl)amino]hexadecyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[16-[bis(1-hydroperoxyethenyl)amino]hexadecyl-(carboxymethyl)amino]acetic acid is C=C(OO)N(CCCCCCCCCCCCCCCCN(CC(=O)O)CC(=O)O)C(=C)OO.
What is the InChIKey of 2-[16-[bis(1-hydroperoxyethenyl)amino]hexadecyl-(carboxymethyl)amino]acetic acid?
The InChIKey is FGRAGUKKYMSDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N2O8/c1-21(33-31)26(22(2)34-32)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-25(19-23(27)28)20-24(29)30/h31-32H,1-20H2,(H,27,28)(H,29,30).
What are the key properties of 2-[16-[bis(1-hydroperoxyethenyl)amino]hexadecyl-(carboxymethyl)amino]acetic acid?
2-[16-[bis(1-hydroperoxyethenyl)amino]hexadecyl-(carboxymethyl)amino]acetic acid has a molecular weight of 488.62 g/mol, XLogP of 5.14, 25 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[16-[bis(1-hydroperoxyethenyl)amino]hexadecyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 20818022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).