2-(dimethylamino)icosanoic acid;2-(dimethylamino)propanoic acid

C27H56N2O4 — CID 174688872

IUPAC2-(dimethylamino)icosanoic acid;2-(dimethylamino)propanoic acid
SMILESCC(C(=O)O)N(C)C.CCCCCCCCCCCCCCCCCCC(C(=O)O)N(C)C
InChIInChI=1S/C22H45NO2.C5H11NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22(24)25)23(2)3;1-4(5(7)8)6(2)3/h21H,4-20H2,1-3H3,(H,24,25);4H,1-3H3,(H,7,8)
InChIKeyBPRYDULBNNJEKU-UHFFFAOYSA-N
MW472.76 g/mol
LogP6.67
Rot. Bonds21

About 2-(dimethylamino)icosanoic acid;2-(dimethylamino)propanoic acid

2-(dimethylamino)icosanoic acid;2-(dimethylamino)propanoic acid (PubChem CID 174688872) has the molecular formula C27H56N2O4 and a molecular weight of 472.76 g/mol. Its IUPAC name is 2-(dimethylamino)icosanoic acid;2-(dimethylamino)propanoic acid.

Molecular Properties

Compound Name2-(dimethylamino)icosanoic acid;2-(dimethylamino)propanoic acid
PubChem CID174688872
Molecular FormulaC27H56N2O4
Molecular Weight472.76 g/mol
Exact Mass472.42
IUPAC Name2-(dimethylamino)icosanoic acid;2-(dimethylamino)propanoic acid
SMILESCC(C(=O)O)N(C)C.CCCCCCCCCCCCCCCCCCC(C(=O)O)N(C)C
InChIInChI=1S/C22H45NO2.C5H11NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22(24)25)23(2)3;1-4(5(7)8)6(2)3/h21H,4-20H2,1-3H3,(H,24,25);4H,1-3H3,(H,7,8)
InChIKeyBPRYDULBNNJEKU-UHFFFAOYSA-N
XLogP6.67
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.76
LogP ≤ 56.67
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

2-(dimethylamino)tetracosanoic acid
CID 19101458
2-(dimethylamino)pentadecanoic acid;hydrochloride
CID 87499144
2-(dimethylamino)tetradecanoic acid;hydroiodide
CID 122684236
2-(dimethylamino)hexacosanoic acid;hydrobromide
CID 173436774
2-(dimethylamino)hexadecanoic acid;methoxymethane
CID 175149537
2-(dimethylamino)-10-methylundecanoic acid
CID 154202442
2-(dimethylamino)pentanoic acid;dodecan-1-amine
CID 172752605
2-[dodecyl(methyl)amino]icosanoic acid
CID 139370856
2-[acetyl(propan-2-yl)amino]nonanoic acid
CID 55234606
2-[acetyl(propyl)amino]octanoic acid
CID 63702958
2-(diethylamino)heptanoic acid
CID 43803668
2-[2-[1-carboxyheptyl(ethyl)amino]ethyl-ethylamino]octanoic acid
CID 100970199

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)icosanoic acid;2-(dimethylamino)propanoic acid?
The IUPAC name of 2-(dimethylamino)icosanoic acid;2-(dimethylamino)propanoic acid (CID 174688872) is 2-(dimethylamino)icosanoic acid;2-(dimethylamino)propanoic acid.
What is the SMILES notation for 2-(dimethylamino)icosanoic acid;2-(dimethylamino)propanoic acid?
The canonical SMILES for 2-(dimethylamino)icosanoic acid;2-(dimethylamino)propanoic acid is CC(C(=O)O)N(C)C.CCCCCCCCCCCCCCCCCCC(C(=O)O)N(C)C.
What is the InChIKey of 2-(dimethylamino)icosanoic acid;2-(dimethylamino)propanoic acid?
The InChIKey is BPRYDULBNNJEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO2.C5H11NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22(24)25)23(2)3;1-4(5(7)8)6(2)3/h21H,4-20H2,1-3H3,(H,24,25);4H,1-3H3,(H,7,8).
What are the key properties of 2-(dimethylamino)icosanoic acid;2-(dimethylamino)propanoic acid?
2-(dimethylamino)icosanoic acid;2-(dimethylamino)propanoic acid has a molecular weight of 472.76 g/mol, XLogP of 6.67, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)icosanoic acid;2-(dimethylamino)propanoic acid is sourced from PubChem (CID 174688872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).