3-[[2-(dimethylamino)acetyl]-(3-octadec-9-enoyloxypropyl)amino]propyl octadec-9-enoate

C46H86N2O5 — CID 123189655

IUPAC3-[[2-(dimethylamino)acetyl]-(3-octadec-9-enoyloxypropyl)amino]propyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCCN(CCCOC(=O)CCCCCCCC=CCCCCCCCC)C(=O)CN(C)C
InChIInChI=1S/C46H86N2O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-45(50)52-41-35-39-48(44(49)43-47(3)4)40-36-42-53-46(51)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22H,5-18,23-43H2,1-4H3
InChIKeyGFJRDJNALBNJKP-UHFFFAOYSA-N
MW747.20 g/mol
LogP12.32
Rot. Bonds40

About 3-[[2-(dimethylamino)acetyl]-(3-octadec-9-enoyloxypropyl)amino]propyl octadec-9-enoate

3-[[2-(dimethylamino)acetyl]-(3-octadec-9-enoyloxypropyl)amino]propyl octadec-9-enoate (PubChem CID 123189655) has the molecular formula C46H86N2O5 and a molecular weight of 747.20 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)acetyl]-(3-octadec-9-enoyloxypropyl)amino]propyl octadec-9-enoate.

Molecular Properties

Compound Name3-[[2-(dimethylamino)acetyl]-(3-octadec-9-enoyloxypropyl)amino]propyl octadec-9-enoate
PubChem CID123189655
Molecular FormulaC46H86N2O5
Molecular Weight747.20 g/mol
Exact Mass746.65
IUPAC Name3-[[2-(dimethylamino)acetyl]-(3-octadec-9-enoyloxypropyl)amino]propyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCCN(CCCOC(=O)CCCCCCCC=CCCCCCCCC)C(=O)CN(C)C
InChIInChI=1S/C46H86N2O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-45(50)52-41-35-39-48(44(49)43-47(3)4)40-36-42-53-46(51)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22H,5-18,23-43H2,1-4H3
InChIKeyGFJRDJNALBNJKP-UHFFFAOYSA-N
XLogP12.32
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.20
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[2-(dimethylamino)acetyl]-(3-octadec-9-enoyloxypropyl)amino]propyl octadec-9-enoate 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

6-O-[(E)-dec-4-enyl] 1-O-dodecyl hexanedioate
CID 91715844
dodecyl (Z)-triacont-12-enoate
CID 170849367
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
butyl (Z)-docos-13-enoate
CID 6436513
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
butyl tetradec-6-enoate
CID 123290881
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(dimethylamino)acetyl]-(3-octadec-9-enoyloxypropyl)amino]propyl octadec-9-enoate?
The IUPAC name of 3-[[2-(dimethylamino)acetyl]-(3-octadec-9-enoyloxypropyl)amino]propyl octadec-9-enoate (CID 123189655) is 3-[[2-(dimethylamino)acetyl]-(3-octadec-9-enoyloxypropyl)amino]propyl octadec-9-enoate.
What is the SMILES notation for 3-[[2-(dimethylamino)acetyl]-(3-octadec-9-enoyloxypropyl)amino]propyl octadec-9-enoate?
The canonical SMILES for 3-[[2-(dimethylamino)acetyl]-(3-octadec-9-enoyloxypropyl)amino]propyl octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCCCN(CCCOC(=O)CCCCCCCC=CCCCCCCCC)C(=O)CN(C)C.
What is the InChIKey of 3-[[2-(dimethylamino)acetyl]-(3-octadec-9-enoyloxypropyl)amino]propyl octadec-9-enoate?
The InChIKey is GFJRDJNALBNJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H86N2O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-45(50)52-41-35-39-48(44(49)43-47(3)4)40-36-42-53-46(51)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22H,5-18,23-43H2,1-4H3.
What are the key properties of 3-[[2-(dimethylamino)acetyl]-(3-octadec-9-enoyloxypropyl)amino]propyl octadec-9-enoate?
3-[[2-(dimethylamino)acetyl]-(3-octadec-9-enoyloxypropyl)amino]propyl octadec-9-enoate has a molecular weight of 747.20 g/mol, XLogP of 12.32, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)acetyl]-(3-octadec-9-enoyloxypropyl)amino]propyl octadec-9-enoate is sourced from PubChem (CID 123189655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).