bis(2-octoxy-N-(2-octoxyethyl)ethanamine);oxalic acid

C42H88N2O8 — CID 171700708

IUPACbis(2-octoxy-N-(2-octoxyethyl)ethanamine);oxalic acid
SMILESCCCCCCCCOCCNCCOCCCCCCCC.CCCCCCCCOCCNCCOCCCCCCCC.O=C(O)C(=O)O
InChIInChI=1S/2C20H43NO2.C2H2O4/c2*1-3-5-7-9-11-13-17-22-19-15-21-16-20-23-18-14-12-10-8-6-4-2;3-1(4)2(5)6/h2*21H,3-20H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyDVDKPCJSISYPGX-UHFFFAOYSA-N
MW749.17 g/mol
LogP9.82
Rot. Bonds40

About bis(2-octoxy-N-(2-octoxyethyl)ethanamine);oxalic acid

bis(2-octoxy-N-(2-octoxyethyl)ethanamine);oxalic acid (PubChem CID 171700708) has the molecular formula C42H88N2O8 and a molecular weight of 749.17 g/mol. Its IUPAC name is bis(2-octoxy-N-(2-octoxyethyl)ethanamine);oxalic acid.

Molecular Properties

Compound Namebis(2-octoxy-N-(2-octoxyethyl)ethanamine);oxalic acid
PubChem CID171700708
Molecular FormulaC42H88N2O8
Molecular Weight749.17 g/mol
Exact Mass748.65
IUPAC Namebis(2-octoxy-N-(2-octoxyethyl)ethanamine);oxalic acid
SMILESCCCCCCCCOCCNCCOCCCCCCCC.CCCCCCCCOCCNCCOCCCCCCCC.O=C(O)C(=O)O
InChIInChI=1S/2C20H43NO2.C2H2O4/c2*1-3-5-7-9-11-13-17-22-19-15-21-16-20-23-18-14-12-10-8-6-4-2;3-1(4)2(5)6/h2*21H,3-20H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyDVDKPCJSISYPGX-UHFFFAOYSA-N
XLogP9.82
TPSA135.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.17
LogP ≤ 59.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-octadecoxy-N-(2-octadecoxyethyl)ethanamine;hydrochloride
CID 175378194
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CID 155437408
N-(2-undecoxyethyl)propan-1-amine
CID 22091510
acetic acid;2-[2-(3-dodecoxypropylamino)ethoxy]ethanol
CID 170851878
2-ethoxy-N-(2-octoxyethyl)ethanamine
CID 62597622
N-(2-pentoxyethyl)butan-1-amine
CID 54396114
sodium 3-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]propanoate
CID 175725019
N-(2-butoxyethyl)heptan-1-amine
CID 61168932
2-(2-hexoxyethoxy)ethylcarbamic acid
CID 90014207
docosanoic acid;1-dodecoxydodecane;2-(2-hydroxyethylamino)ethanol
CID 88797062
2-[(Z)-octadec-6-enoxy]-N-[2-[(Z)-octadec-6-enoxy]ethyl]ethanamine
CID 88888828
N-(2-hexoxyethyl)-3-methoxypropan-1-amine
CID 62599714

Frequently Asked Questions

What is the IUPAC name of bis(2-octoxy-N-(2-octoxyethyl)ethanamine);oxalic acid?
The IUPAC name of bis(2-octoxy-N-(2-octoxyethyl)ethanamine);oxalic acid (CID 171700708) is bis(2-octoxy-N-(2-octoxyethyl)ethanamine);oxalic acid.
What is the SMILES notation for bis(2-octoxy-N-(2-octoxyethyl)ethanamine);oxalic acid?
The canonical SMILES for bis(2-octoxy-N-(2-octoxyethyl)ethanamine);oxalic acid is CCCCCCCCOCCNCCOCCCCCCCC.CCCCCCCCOCCNCCOCCCCCCCC.O=C(O)C(=O)O.
What is the InChIKey of bis(2-octoxy-N-(2-octoxyethyl)ethanamine);oxalic acid?
The InChIKey is DVDKPCJSISYPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H43NO2.C2H2O4/c2*1-3-5-7-9-11-13-17-22-19-15-21-16-20-23-18-14-12-10-8-6-4-2;3-1(4)2(5)6/h2*21H,3-20H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of bis(2-octoxy-N-(2-octoxyethyl)ethanamine);oxalic acid?
bis(2-octoxy-N-(2-octoxyethyl)ethanamine);oxalic acid has a molecular weight of 749.17 g/mol, XLogP of 9.82, 40 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-octoxy-N-(2-octoxyethyl)ethanamine);oxalic acid is sourced from PubChem (CID 171700708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).