1-O-decyl 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[6-(2-hexyldecanoyloxy)hexylcarbamoyloxy]propyl] heptanedioate

C52H98N2O11 — CID 162764282

IUPAC1-O-decyl 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[6-(2-hexyldecanoyloxy)hexylcarbamoyloxy]propyl] heptanedioate
SMILESCCCCCCCCCCOC(=O)CCCCCC(=O)OCC(COC(=O)NCCCCCCOC(=O)C(CCCCCC)CCCCCCCC)COC(=O)OCCCN(CC)CC
InChIInChI=1S/C52H98N2O11/c1-6-11-14-17-19-20-23-31-40-60-48(55)36-28-25-29-37-49(56)63-43-46(45-65-52(59)62-42-33-39-54(9-4)10-5)44-64-51(58)53-38-30-22-24-32-41-61-50(57)47(34-26-16-13-8-3)35-27-21-18-15-12-7-2/h46-47H,6-45H2,1-5H3,(H,53,58)
InChIKeyLDMIPVUWDGVMAP-UHFFFAOYSA-N
MW927.36 g/mol
LogP12.83
Rot. Bonds47

About 1-O-decyl 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[6-(2-hexyldecanoyloxy)hexylcarbamoyloxy]propyl] heptanedioate

1-O-decyl 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[6-(2-hexyldecanoyloxy)hexylcarbamoyloxy]propyl] heptanedioate (PubChem CID 162764282) has the molecular formula C52H98N2O11 and a molecular weight of 927.36 g/mol. Its IUPAC name is 1-O-decyl 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[6-(2-hexyldecanoyloxy)hexylcarbamoyloxy]propyl] heptanedioate.

Molecular Properties

Compound Name1-O-decyl 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[6-(2-hexyldecanoyloxy)hexylcarbamoyloxy]propyl] heptanedioate
PubChem CID162764282
Molecular FormulaC52H98N2O11
Molecular Weight927.36 g/mol
Exact Mass926.72
IUPAC Name1-O-decyl 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[6-(2-hexyldecanoyloxy)hexylcarbamoyloxy]propyl] heptanedioate
SMILESCCCCCCCCCCOC(=O)CCCCCC(=O)OCC(COC(=O)NCCCCCCOC(=O)C(CCCCCC)CCCCCCCC)COC(=O)OCCCN(CC)CC
InChIInChI=1S/C52H98N2O11/c1-6-11-14-17-19-20-23-31-40-60-48(55)36-28-25-29-37-49(56)63-43-46(45-65-52(59)62-42-33-39-54(9-4)10-5)44-64-51(58)53-38-30-22-24-32-41-61-50(57)47(34-26-16-13-8-3)35-27-21-18-15-12-7-2/h46-47H,6-45H2,1-5H3,(H,53,58)
InChIKeyLDMIPVUWDGVMAP-UHFFFAOYSA-N
XLogP12.83
TPSA156.00 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds47
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.36
LogP ≤ 512.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-O-decyl 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[6-(2-hexyldecanoyloxy)hexylcarbamoyloxy]propyl] heptanedioate 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

[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 162764376
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(2-hexyldecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 155245780
[2-(butanoyloxymethyl)-3-[3-(diethylamino)propoxycarbonyloxy]propyl] hexanoate
CID 177257164
1-O-decyl 9-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] nonanedioate
CID 155246021
1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(hexadecylcarbamoyloxy)propyl] 4-O-heptadecan-9-yl 2,2,3,3-tetramethylbutanedioate
CID 162764416
1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(dodecylcarbamoyloxy)propyl] 3-O-heptadecan-9-yl 2,2-dimethylpropanedioate
CID 162764280
1-O-[2-[3-(diethylamino)propylcarbamoyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate;molecular hydrogen
CID 162764412
3-[2-(diethylamino)ethyl-[3-(1-heptoxy-1-oxododecan-6-yl)oxycarbonyloxypropyl]amino]propyl 2-heptylnonanoate
CID 177370562
[3-[3-(diethylamino)propoxycarbonyloxy]-5-dodecanoyloxypentyl] 2-octyldecanoate
CID 176809066
[6-[2-(diethylamino)ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-5-hydroxyhexyl] 2-hexyldecanoate
CID 171074007
5-[ethyl(6-nonoxycarbonyloxyhexyl)amino]pentyl 2-octyldodecanoate
CID 170383491
[7-[(5-dodecanoyloxy-2-hydroxypentyl)-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-6-hydroxyheptyl] 2-octyldecanoate
CID 171814728

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[6-(2-hexyldecanoyloxy)hexylcarbamoyloxy]propyl] heptanedioate?
The IUPAC name of 1-O-decyl 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[6-(2-hexyldecanoyloxy)hexylcarbamoyloxy]propyl] heptanedioate (CID 162764282) is 1-O-decyl 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[6-(2-hexyldecanoyloxy)hexylcarbamoyloxy]propyl] heptanedioate.
What is the SMILES notation for 1-O-decyl 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[6-(2-hexyldecanoyloxy)hexylcarbamoyloxy]propyl] heptanedioate?
The canonical SMILES for 1-O-decyl 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[6-(2-hexyldecanoyloxy)hexylcarbamoyloxy]propyl] heptanedioate is CCCCCCCCCCOC(=O)CCCCCC(=O)OCC(COC(=O)NCCCCCCOC(=O)C(CCCCCC)CCCCCCCC)COC(=O)OCCCN(CC)CC.
What is the InChIKey of 1-O-decyl 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[6-(2-hexyldecanoyloxy)hexylcarbamoyloxy]propyl] heptanedioate?
The InChIKey is LDMIPVUWDGVMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H98N2O11/c1-6-11-14-17-19-20-23-31-40-60-48(55)36-28-25-29-37-49(56)63-43-46(45-65-52(59)62-42-33-39-54(9-4)10-5)44-64-51(58)53-38-30-22-24-32-41-61-50(57)47(34-26-16-13-8-3)35-27-21-18-15-12-7-2/h46-47H,6-45H2,1-5H3,(H,53,58).
What are the key properties of 1-O-decyl 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[6-(2-hexyldecanoyloxy)hexylcarbamoyloxy]propyl] heptanedioate?
1-O-decyl 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[6-(2-hexyldecanoyloxy)hexylcarbamoyloxy]propyl] heptanedioate has a molecular weight of 927.36 g/mol, XLogP of 12.83, 47 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[6-(2-hexyldecanoyloxy)hexylcarbamoyloxy]propyl] heptanedioate is sourced from PubChem (CID 162764282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).