N,N-dimethylhenicosan-3-amine;2-hydroxypropanoic acid

C26H55NO3 — CID 174779715

IUPACN,N-dimethylhenicosan-3-amine;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.CCCCCCCCCCCCCCCCCCC(CC)N(C)C
InChIInChI=1S/C23H49N.C3H6O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(6-2)24(3)4;1-2(4)3(5)6/h23H,5-22H2,1-4H3;2,4H,1H3,(H,5,6)
InChIKeyISBDKFRIYXKAFS-UHFFFAOYSA-N
MW429.73 g/mol
LogP7.43
Rot. Bonds20

About N,N-dimethylhenicosan-3-amine;2-hydroxypropanoic acid

N,N-dimethylhenicosan-3-amine;2-hydroxypropanoic acid (PubChem CID 174779715) has the molecular formula C26H55NO3 and a molecular weight of 429.73 g/mol. Its IUPAC name is N,N-dimethylhenicosan-3-amine;2-hydroxypropanoic acid.

Molecular Properties

Compound NameN,N-dimethylhenicosan-3-amine;2-hydroxypropanoic acid
PubChem CID174779715
Molecular FormulaC26H55NO3
Molecular Weight429.73 g/mol
Exact Mass429.42
IUPAC NameN,N-dimethylhenicosan-3-amine;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.CCCCCCCCCCCCCCCCCCC(CC)N(C)C
InChIInChI=1S/C23H49N.C3H6O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(6-2)24(3)4;1-2(4)3(5)6/h23H,5-22H2,1-4H3;2,4H,1H3,(H,5,6)
InChIKeyISBDKFRIYXKAFS-UHFFFAOYSA-N
XLogP7.43
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.73
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(10R)-N,N-dimethylheptacosan-10-amine
CID 134549801
N,N-dimethyltetracontan-19-amine
CID 45382230
N,N-dimethylicosan-7-amine;hydrobromide
CID 173410689
N,N-dimethylicosan-5-amine
CID 19862397
2-(dimethylamino)tetracosanoic acid
CID 19101458
hexacosan-1-ol;2-hydroxypropanoic acid
CID 175494686
N-methyl-N-octadecan-3-ylhydroxylamine
CID 90035792
N-icosan-3-yl-N-methylhydroxylamine
CID 90035828
2-(dimethylamino)tetradecanoic acid;hydroiodide
CID 122684236
2-(dimethylamino)pentadecanoic acid;hydrochloride
CID 87499144
2-(dimethylamino)hexacosanoic acid;hydrobromide
CID 173436774
decan-1-amine;2-hydroxypropanoic acid
CID 88700123

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylhenicosan-3-amine;2-hydroxypropanoic acid?
The IUPAC name of N,N-dimethylhenicosan-3-amine;2-hydroxypropanoic acid (CID 174779715) is N,N-dimethylhenicosan-3-amine;2-hydroxypropanoic acid.
What is the SMILES notation for N,N-dimethylhenicosan-3-amine;2-hydroxypropanoic acid?
The canonical SMILES for N,N-dimethylhenicosan-3-amine;2-hydroxypropanoic acid is CC(O)C(=O)O.CCCCCCCCCCCCCCCCCCC(CC)N(C)C.
What is the InChIKey of N,N-dimethylhenicosan-3-amine;2-hydroxypropanoic acid?
The InChIKey is ISBDKFRIYXKAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49N.C3H6O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(6-2)24(3)4;1-2(4)3(5)6/h23H,5-22H2,1-4H3;2,4H,1H3,(H,5,6).
What are the key properties of N,N-dimethylhenicosan-3-amine;2-hydroxypropanoic acid?
N,N-dimethylhenicosan-3-amine;2-hydroxypropanoic acid has a molecular weight of 429.73 g/mol, XLogP of 7.43, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylhenicosan-3-amine;2-hydroxypropanoic acid is sourced from PubChem (CID 174779715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).