1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(dodecylcarbamoyloxy)propyl] 3-O-heptadecan-9-yl 2,2-dimethylpropanedioate

C47H90N2O9 — CID 162764280

IUPAC1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(dodecylcarbamoyloxy)propyl] 3-O-heptadecan-9-yl 2,2-dimethylpropanedioate
SMILESCCCCCCCCCCCCNC(=O)OCC(COC(=O)OCCCN(CC)CC)COC(=O)C(C)(C)C(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C47H90N2O9/c1-8-13-16-19-22-23-24-25-28-31-35-48-45(52)56-39-41(40-57-46(53)54-37-32-36-49(11-4)12-5)38-55-43(50)47(6,7)44(51)58-42(33-29-26-20-17-14-9-2)34-30-27-21-18-15-10-3/h41-42H,8-40H2,1-7H3,(H,48,52)
InChIKeyRKZRIPWTEIBFHV-UHFFFAOYSA-N
MW827.24 g/mol
LogP12.12
Rot. Bonds40

About 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(dodecylcarbamoyloxy)propyl] 3-O-heptadecan-9-yl 2,2-dimethylpropanedioate

1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(dodecylcarbamoyloxy)propyl] 3-O-heptadecan-9-yl 2,2-dimethylpropanedioate (PubChem CID 162764280) has the molecular formula C47H90N2O9 and a molecular weight of 827.24 g/mol. Its IUPAC name is 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(dodecylcarbamoyloxy)propyl] 3-O-heptadecan-9-yl 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(dodecylcarbamoyloxy)propyl] 3-O-heptadecan-9-yl 2,2-dimethylpropanedioate
PubChem CID162764280
Molecular FormulaC47H90N2O9
Molecular Weight827.24 g/mol
Exact Mass826.66
IUPAC Name1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(dodecylcarbamoyloxy)propyl] 3-O-heptadecan-9-yl 2,2-dimethylpropanedioate
SMILESCCCCCCCCCCCCNC(=O)OCC(COC(=O)OCCCN(CC)CC)COC(=O)C(C)(C)C(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C47H90N2O9/c1-8-13-16-19-22-23-24-25-28-31-35-48-45(52)56-39-41(40-57-46(53)54-37-32-36-49(11-4)12-5)38-55-43(50)47(6,7)44(51)58-42(33-29-26-20-17-14-9-2)34-30-27-21-18-15-10-3/h41-42H,8-40H2,1-7H3,(H,48,52)
InChIKeyRKZRIPWTEIBFHV-UHFFFAOYSA-N
XLogP12.12
TPSA129.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds40
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.24
LogP ≤ 512.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(dodecylcarbamoyloxy)propyl] 3-O-heptadecan-9-yl 2,2-dimethylpropanedioate 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

1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(hexadecylcarbamoyloxy)propyl] 4-O-heptadecan-9-yl 2,2,3,3-tetramethylbutanedioate
CID 162764416
1-O-decyl 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[6-(2-hexyldecanoyloxy)hexylcarbamoyloxy]propyl] heptanedioate
CID 162764282
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 162764376
1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(tetradecylcarbamoylamino)propyl] 3-O-heptadecan-9-yl propanedioate
CID 177257121
1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(octadecylcarbamoylamino)propyl] 3-O-heptadecan-9-yl propanedioate
CID 177257088
1-O-[2-[3-(diethylamino)propylcarbamoyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate;molecular hydrogen
CID 162764412
heptadecan-9-yl 4-[[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]carbonyloxypropyl]amino]-2,2,3,3-tetramethyl-4-oxobutanoate
CID 162764423
6-[4-acetamidobutyl-[6-(2-hexyldecoxycarbonyloxy)hexyl]amino]hexyl 2-hexyldecyl carbonate
CID 167299126
1-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-[(Z)-7-oxo-7-tridecan-7-yloxyhept-2-en-3-yl]oxypropyl] 5-O-tridecan-7-yl pentanedioate
CID 172607768
1-O-octan-4-yl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699187
[2-(butanoyloxymethyl)-3-[3-(diethylamino)propoxycarbonyloxy]propyl] hexanoate
CID 177257164
heptadecan-9-yl 8-[ethyl(5-nonoxycarbonyloxypentyl)amino]octanoate
CID 170382924

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(dodecylcarbamoyloxy)propyl] 3-O-heptadecan-9-yl 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(dodecylcarbamoyloxy)propyl] 3-O-heptadecan-9-yl 2,2-dimethylpropanedioate (CID 162764280) is 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(dodecylcarbamoyloxy)propyl] 3-O-heptadecan-9-yl 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(dodecylcarbamoyloxy)propyl] 3-O-heptadecan-9-yl 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(dodecylcarbamoyloxy)propyl] 3-O-heptadecan-9-yl 2,2-dimethylpropanedioate is CCCCCCCCCCCCNC(=O)OCC(COC(=O)OCCCN(CC)CC)COC(=O)C(C)(C)C(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(dodecylcarbamoyloxy)propyl] 3-O-heptadecan-9-yl 2,2-dimethylpropanedioate?
The InChIKey is RKZRIPWTEIBFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H90N2O9/c1-8-13-16-19-22-23-24-25-28-31-35-48-45(52)56-39-41(40-57-46(53)54-37-32-36-49(11-4)12-5)38-55-43(50)47(6,7)44(51)58-42(33-29-26-20-17-14-9-2)34-30-27-21-18-15-10-3/h41-42H,8-40H2,1-7H3,(H,48,52).
What are the key properties of 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(dodecylcarbamoyloxy)propyl] 3-O-heptadecan-9-yl 2,2-dimethylpropanedioate?
1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(dodecylcarbamoyloxy)propyl] 3-O-heptadecan-9-yl 2,2-dimethylpropanedioate has a molecular weight of 827.24 g/mol, XLogP of 12.12, 40 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(dodecylcarbamoyloxy)propyl] 3-O-heptadecan-9-yl 2,2-dimethylpropanedioate is sourced from PubChem (CID 162764280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).