2-(dimethylamino)propanoic acid;18-(methylideneamino)octadecan-1-ol

C24H50N2O3 — CID 174521383

IUPAC2-(dimethylamino)propanoic acid;18-(methylideneamino)octadecan-1-ol
SMILESC=NCCCCCCCCCCCCCCCCCCO.CC(C(=O)O)N(C)C
InChIInChI=1S/C19H39NO.C5H11NO2/c1-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21;1-4(5(7)8)6(2)3/h21H,1-19H2;4H,1-3H3,(H,7,8)
InChIKeySRIGXFQPCIWHHW-UHFFFAOYSA-N
MW414.68 g/mol
LogP5.94
Rot. Bonds20

About 2-(dimethylamino)propanoic acid;18-(methylideneamino)octadecan-1-ol

2-(dimethylamino)propanoic acid;18-(methylideneamino)octadecan-1-ol (PubChem CID 174521383) has the molecular formula C24H50N2O3 and a molecular weight of 414.68 g/mol. Its IUPAC name is 2-(dimethylamino)propanoic acid;18-(methylideneamino)octadecan-1-ol.

Molecular Properties

Compound Name2-(dimethylamino)propanoic acid;18-(methylideneamino)octadecan-1-ol
PubChem CID174521383
Molecular FormulaC24H50N2O3
Molecular Weight414.68 g/mol
Exact Mass414.38
IUPAC Name2-(dimethylamino)propanoic acid;18-(methylideneamino)octadecan-1-ol
SMILESC=NCCCCCCCCCCCCCCCCCCO.CC(C(=O)O)N(C)C
InChIInChI=1S/C19H39NO.C5H11NO2/c1-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21;1-4(5(7)8)6(2)3/h21H,1-19H2;4H,1-3H3,(H,7,8)
InChIKeySRIGXFQPCIWHHW-UHFFFAOYSA-N
XLogP5.94
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.68
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 71350321
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5-amino-2,2-dimethylpentanoic acid;2-(dimethylamino)propanoic acid
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CID 174688872
2-(dimethylamino)propanoic acid;N-methylmethanamine;2-methylpropanoic acid;hydrochloride
CID 174787599
4-[5-hydroxypentyl(methyl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 107198553
hexane-1,6-diol;propanoic acid
CID 87606628
propanoic acid;tridecane-1,13-diol
CID 175109427
bis(2-methylpropanoic acid);propane-1,3-diol
CID 174945729
2-(dimethylamino)propanoic acid;1-hydroxysulfanylpropane
CID 174640798
hexacosan-1-ol;2-hydroxypropanoic acid
CID 175494686

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)propanoic acid;18-(methylideneamino)octadecan-1-ol?
The IUPAC name of 2-(dimethylamino)propanoic acid;18-(methylideneamino)octadecan-1-ol (CID 174521383) is 2-(dimethylamino)propanoic acid;18-(methylideneamino)octadecan-1-ol.
What is the SMILES notation for 2-(dimethylamino)propanoic acid;18-(methylideneamino)octadecan-1-ol?
The canonical SMILES for 2-(dimethylamino)propanoic acid;18-(methylideneamino)octadecan-1-ol is C=NCCCCCCCCCCCCCCCCCCO.CC(C(=O)O)N(C)C.
What is the InChIKey of 2-(dimethylamino)propanoic acid;18-(methylideneamino)octadecan-1-ol?
The InChIKey is SRIGXFQPCIWHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NO.C5H11NO2/c1-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21;1-4(5(7)8)6(2)3/h21H,1-19H2;4H,1-3H3,(H,7,8).
What are the key properties of 2-(dimethylamino)propanoic acid;18-(methylideneamino)octadecan-1-ol?
2-(dimethylamino)propanoic acid;18-(methylideneamino)octadecan-1-ol has a molecular weight of 414.68 g/mol, XLogP of 5.94, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)propanoic acid;18-(methylideneamino)octadecan-1-ol is sourced from PubChem (CID 174521383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).