copper;bis(3-[methyl(octadecyl)amino]propanoic acid)

C44H90CuN2O4 — CID 88802515

IUPACcopper;bis(3-[methyl(octadecyl)amino]propanoic acid)
SMILESCCCCCCCCCCCCCCCCCCN(C)CCC(=O)O.CCCCCCCCCCCCCCCCCCN(C)CCC(=O)O.[Cu]
InChIInChI=1S/2C22H45NO2.Cu/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(2)21-19-22(24)25;/h2*3-21H2,1-2H3,(H,24,25);
InChIKeyFHRFUCRXDKANAR-UHFFFAOYSA-N
MW774.76 g/mol
LogP13.31
Rot. Bonds40

About copper;bis(3-[methyl(octadecyl)amino]propanoic acid)

copper;bis(3-[methyl(octadecyl)amino]propanoic acid) (PubChem CID 88802515) has the molecular formula C44H90CuN2O4 and a molecular weight of 774.76 g/mol. Its IUPAC name is copper;bis(3-[methyl(octadecyl)amino]propanoic acid).

Molecular Properties

Compound Namecopper;bis(3-[methyl(octadecyl)amino]propanoic acid)
PubChem CID88802515
Molecular FormulaC44H90CuN2O4
Molecular Weight774.76 g/mol
Exact Mass773.62
IUPAC Namecopper;bis(3-[methyl(octadecyl)amino]propanoic acid)
SMILESCCCCCCCCCCCCCCCCCCN(C)CCC(=O)O.CCCCCCCCCCCCCCCCCCN(C)CCC(=O)O.[Cu]
InChIInChI=1S/2C22H45NO2.Cu/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(2)21-19-22(24)25;/h2*3-21H2,1-2H3,(H,24,25);
InChIKeyFHRFUCRXDKANAR-UHFFFAOYSA-N
XLogP13.31
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.76
LogP ≤ 513.31
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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Related Compounds

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8-[methyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid
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N,N-dimethylicosan-1-amine;hexanoic acid
CID 174595283
N-hexyl-N-methyldodecan-1-amine
CID 139978744
N-hexadecyl-N-methylicosan-1-amine
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N-methyl-N-octadecyloctadecan-1-amine;N-methyl-N-tetradecyltetradecan-1-amine
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Frequently Asked Questions

What is the IUPAC name of copper;bis(3-[methyl(octadecyl)amino]propanoic acid)?
The IUPAC name of copper;bis(3-[methyl(octadecyl)amino]propanoic acid) (CID 88802515) is copper;bis(3-[methyl(octadecyl)amino]propanoic acid).
What is the SMILES notation for copper;bis(3-[methyl(octadecyl)amino]propanoic acid)?
The canonical SMILES for copper;bis(3-[methyl(octadecyl)amino]propanoic acid) is CCCCCCCCCCCCCCCCCCN(C)CCC(=O)O.CCCCCCCCCCCCCCCCCCN(C)CCC(=O)O.[Cu].
What is the InChIKey of copper;bis(3-[methyl(octadecyl)amino]propanoic acid)?
The InChIKey is FHRFUCRXDKANAR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H45NO2.Cu/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(2)21-19-22(24)25;/h2*3-21H2,1-2H3,(H,24,25);.
What are the key properties of copper;bis(3-[methyl(octadecyl)amino]propanoic acid)?
copper;bis(3-[methyl(octadecyl)amino]propanoic acid) has a molecular weight of 774.76 g/mol, XLogP of 13.31, 40 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(3-[methyl(octadecyl)amino]propanoic acid) is sourced from PubChem (CID 88802515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).