3-(dimethylamino)propanoic acid;dioctadecyl butanedioate

C45H89NO6 — CID 177149030

IUPAC3-(dimethylamino)propanoic acid;dioctadecyl butanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCCCCCCCCC.CN(C)CCC(=O)O
InChIInChI=1S/C40H78O4.C5H11NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-43-39(41)35-36-40(42)44-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-6(2)4-3-5(7)8/h3-38H2,1-2H3;3-4H2,1-2H3,(H,7,8)
InChIKeyAZCAZXVOXWIBFX-UHFFFAOYSA-N
MW740.21 g/mol
LogP13.40
Rot. Bonds40

About 3-(dimethylamino)propanoic acid;dioctadecyl butanedioate

3-(dimethylamino)propanoic acid;dioctadecyl butanedioate (PubChem CID 177149030) has the molecular formula C45H89NO6 and a molecular weight of 740.21 g/mol. Its IUPAC name is 3-(dimethylamino)propanoic acid;dioctadecyl butanedioate.

Molecular Properties

Compound Name3-(dimethylamino)propanoic acid;dioctadecyl butanedioate
PubChem CID177149030
Molecular FormulaC45H89NO6
Molecular Weight740.21 g/mol
Exact Mass739.67
IUPAC Name3-(dimethylamino)propanoic acid;dioctadecyl butanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCCCCCCCCC.CN(C)CCC(=O)O
InChIInChI=1S/C40H78O4.C5H11NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-43-39(41)35-36-40(42)44-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-6(2)4-3-5(7)8/h3-38H2,1-2H3;3-4H2,1-2H3,(H,7,8)
InChIKeyAZCAZXVOXWIBFX-UHFFFAOYSA-N
XLogP13.40
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.21
LogP ≤ 513.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(dimethylamino)propanoic acid;dioctadecyl butanedioate 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

dodecyl 3-(dimethylamino)propanoate
CID 11483031
azane;4-decoxy-4-oxobutanoic acid
CID 174695471
CID 172796550
CID 172796550
calcium;4-hexadecoxy-4-oxobutanoic acid;hydride
CID 173451221
8-[methyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid
CID 135329649
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
hexadecyl octadecanoate;bis(octadecanoic acid)
CID 175591464
octadecanoic acid;tridecyl octadecanoate
CID 88512986
dodecanoic acid;hexyl decanoate
CID 175361588
dodecyl octadecanoate;bis(octadecanoic acid)
CID 175591522

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propanoic acid;dioctadecyl butanedioate?
The IUPAC name of 3-(dimethylamino)propanoic acid;dioctadecyl butanedioate (CID 177149030) is 3-(dimethylamino)propanoic acid;dioctadecyl butanedioate.
What is the SMILES notation for 3-(dimethylamino)propanoic acid;dioctadecyl butanedioate?
The canonical SMILES for 3-(dimethylamino)propanoic acid;dioctadecyl butanedioate is CCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCCCCCCCCC.CN(C)CCC(=O)O.
What is the InChIKey of 3-(dimethylamino)propanoic acid;dioctadecyl butanedioate?
The InChIKey is AZCAZXVOXWIBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O4.C5H11NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-43-39(41)35-36-40(42)44-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-6(2)4-3-5(7)8/h3-38H2,1-2H3;3-4H2,1-2H3,(H,7,8).
What are the key properties of 3-(dimethylamino)propanoic acid;dioctadecyl butanedioate?
3-(dimethylamino)propanoic acid;dioctadecyl butanedioate has a molecular weight of 740.21 g/mol, XLogP of 13.40, 40 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propanoic acid;dioctadecyl butanedioate is sourced from PubChem (CID 177149030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).