2-[2-[1-carboxyheptyl(ethyl)amino]ethyl-ethylamino]octanoic acid

C22H44N2O4 — CID 100970199

IUPAC2-[2-[1-carboxyheptyl(ethyl)amino]ethyl-ethylamino]octanoic acid
SMILESCCCCCCC(C(=O)O)N(CC)CCN(CC)C(CCCCCC)C(=O)O
InChIInChI=1S/C22H44N2O4/c1-5-9-11-13-15-19(21(25)26)23(7-3)17-18-24(8-4)20(22(27)28)16-14-12-10-6-2/h19-20H,5-18H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyLBWFDGHUELOQAP-UHFFFAOYSA-N
MW400.60 g/mol
LogP4.48
Rot. Bonds19

About 2-[2-[1-carboxyheptyl(ethyl)amino]ethyl-ethylamino]octanoic acid

2-[2-[1-carboxyheptyl(ethyl)amino]ethyl-ethylamino]octanoic acid (PubChem CID 100970199) has the molecular formula C22H44N2O4 and a molecular weight of 400.60 g/mol. Its IUPAC name is 2-[2-[1-carboxyheptyl(ethyl)amino]ethyl-ethylamino]octanoic acid.

Molecular Properties

Compound Name2-[2-[1-carboxyheptyl(ethyl)amino]ethyl-ethylamino]octanoic acid
PubChem CID100970199
Molecular FormulaC22H44N2O4
Molecular Weight400.60 g/mol
Exact Mass400.33
IUPAC Name2-[2-[1-carboxyheptyl(ethyl)amino]ethyl-ethylamino]octanoic acid
SMILESCCCCCCC(C(=O)O)N(CC)CCN(CC)C(CCCCCC)C(=O)O
InChIInChI=1S/C22H44N2O4/c1-5-9-11-13-15-19(21(25)26)23(7-3)17-18-24(8-4)20(22(27)28)16-14-12-10-6-2/h19-20H,5-18H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyLBWFDGHUELOQAP-UHFFFAOYSA-N
XLogP4.48
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.60
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-carboxyheptyl(ethyl)amino]ethyl-ethylamino]octanoic acid?
The IUPAC name of 2-[2-[1-carboxyheptyl(ethyl)amino]ethyl-ethylamino]octanoic acid (CID 100970199) is 2-[2-[1-carboxyheptyl(ethyl)amino]ethyl-ethylamino]octanoic acid.
What is the SMILES notation for 2-[2-[1-carboxyheptyl(ethyl)amino]ethyl-ethylamino]octanoic acid?
The canonical SMILES for 2-[2-[1-carboxyheptyl(ethyl)amino]ethyl-ethylamino]octanoic acid is CCCCCCC(C(=O)O)N(CC)CCN(CC)C(CCCCCC)C(=O)O.
What is the InChIKey of 2-[2-[1-carboxyheptyl(ethyl)amino]ethyl-ethylamino]octanoic acid?
The InChIKey is LBWFDGHUELOQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2O4/c1-5-9-11-13-15-19(21(25)26)23(7-3)17-18-24(8-4)20(22(27)28)16-14-12-10-6-2/h19-20H,5-18H2,1-4H3,(H,25,26)(H,27,28).
What are the key properties of 2-[2-[1-carboxyheptyl(ethyl)amino]ethyl-ethylamino]octanoic acid?
2-[2-[1-carboxyheptyl(ethyl)amino]ethyl-ethylamino]octanoic acid has a molecular weight of 400.60 g/mol, XLogP of 4.48, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-carboxyheptyl(ethyl)amino]ethyl-ethylamino]octanoic acid is sourced from PubChem (CID 100970199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).