2-(dimethylamino)-2-octadecylicosanoic acid

C40H81NO2 — CID 141120188

IUPAC2-(dimethylamino)-2-octadecylicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(C(=O)O)N(C)C
InChIInChI=1S/C40H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(39(42)43,41(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-38H2,1-4H3,(H,42,43)
InChIKeyLYDRTJGCZWDOSP-UHFFFAOYSA-N
MW608.09 g/mol
LogP13.67
Rot. Bonds36

About 2-(dimethylamino)-2-octadecylicosanoic acid

2-(dimethylamino)-2-octadecylicosanoic acid (PubChem CID 141120188) has the molecular formula C40H81NO2 and a molecular weight of 608.09 g/mol. Its IUPAC name is 2-(dimethylamino)-2-octadecylicosanoic acid.

Molecular Properties

Compound Name2-(dimethylamino)-2-octadecylicosanoic acid
PubChem CID141120188
Molecular FormulaC40H81NO2
Molecular Weight608.09 g/mol
Exact Mass607.63
IUPAC Name2-(dimethylamino)-2-octadecylicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(C(=O)O)N(C)C
InChIInChI=1S/C40H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(39(42)43,41(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-38H2,1-4H3,(H,42,43)
InChIKeyLYDRTJGCZWDOSP-UHFFFAOYSA-N
XLogP13.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.09
LogP ≤ 513.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(dimethylamino)-2-octadecylicosanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(dimethylamino)-2-methyltetradecanoic acid
CID 11565995
(2S)-2-[dodecyl(octadecyl)amino]-2-octadecylpentanedioic acid
CID 175329642
(2S)-2-(didodecylamino)-2-octylpentanedioic acid
CID 175737801
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
octadecane-1,1,1-tricarboxylic acid
CID 57231234
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
triacontane-1,1,1-tricarboxylic acid
CID 141175641
N,N-dimethyl-11-pentylhenicosan-11-amine
CID 175528933
2-butyl-2-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]heptanoic acid
CID 129286364

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-2-octadecylicosanoic acid?
The IUPAC name of 2-(dimethylamino)-2-octadecylicosanoic acid (CID 141120188) is 2-(dimethylamino)-2-octadecylicosanoic acid.
What is the SMILES notation for 2-(dimethylamino)-2-octadecylicosanoic acid?
The canonical SMILES for 2-(dimethylamino)-2-octadecylicosanoic acid is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(C(=O)O)N(C)C.
What is the InChIKey of 2-(dimethylamino)-2-octadecylicosanoic acid?
The InChIKey is LYDRTJGCZWDOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(39(42)43,41(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-38H2,1-4H3,(H,42,43).
What are the key properties of 2-(dimethylamino)-2-octadecylicosanoic acid?
2-(dimethylamino)-2-octadecylicosanoic acid has a molecular weight of 608.09 g/mol, XLogP of 13.67, 36 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-2-octadecylicosanoic acid is sourced from PubChem (CID 141120188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).