N-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide;2-hydroxypropanoic acid

C26H52N2O5 — CID 71339534

IUPACN-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.CCCCCCC(O)CC=CCCCCCCCC(=O)NCCCN(C)C
InChIInChI=1S/C23H46N2O2.C3H6O3/c1-4-5-6-13-17-22(26)18-14-11-9-7-8-10-12-15-19-23(27)24-20-16-21-25(2)3;1-2(4)3(5)6/h11,14,22,26H,4-10,12-13,15-21H2,1-3H3,(H,24,27);2,4H,1H3,(H,5,6)
InChIKeyZBLJFZACPQPDMZ-UHFFFAOYSA-N
MW472.71 g/mol
LogP4.51
Rot. Bonds20

About N-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide;2-hydroxypropanoic acid

N-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide;2-hydroxypropanoic acid (PubChem CID 71339534) has the molecular formula C26H52N2O5 and a molecular weight of 472.71 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide;2-hydroxypropanoic acid.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide;2-hydroxypropanoic acid
PubChem CID71339534
Molecular FormulaC26H52N2O5
Molecular Weight472.71 g/mol
Exact Mass472.39
IUPAC NameN-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.CCCCCCC(O)CC=CCCCCCCCC(=O)NCCCN(C)C
InChIInChI=1S/C23H46N2O2.C3H6O3/c1-4-5-6-13-17-22(26)18-14-11-9-7-8-10-12-15-19-23(27)24-20-16-21-25(2)3;1-2(4)3(5)6/h11,14,22,26H,4-10,12-13,15-21H2,1-3H3,(H,24,27);2,4H,1H3,(H,5,6)
InChIKeyZBLJFZACPQPDMZ-UHFFFAOYSA-N
XLogP4.51
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.71
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide;2-hydroxypropanoic acid?
The IUPAC name of N-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide;2-hydroxypropanoic acid (CID 71339534) is N-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide;2-hydroxypropanoic acid.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide;2-hydroxypropanoic acid?
The canonical SMILES for N-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide;2-hydroxypropanoic acid is CC(O)C(=O)O.CCCCCCC(O)CC=CCCCCCCCC(=O)NCCCN(C)C.
What is the InChIKey of N-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide;2-hydroxypropanoic acid?
The InChIKey is ZBLJFZACPQPDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N2O2.C3H6O3/c1-4-5-6-13-17-22(26)18-14-11-9-7-8-10-12-15-19-23(27)24-20-16-21-25(2)3;1-2(4)3(5)6/h11,14,22,26H,4-10,12-13,15-21H2,1-3H3,(H,24,27);2,4H,1H3,(H,5,6).
What are the key properties of N-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide;2-hydroxypropanoic acid?
N-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide;2-hydroxypropanoic acid has a molecular weight of 472.71 g/mol, XLogP of 4.51, 20 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide;2-hydroxypropanoic acid is sourced from PubChem (CID 71339534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).