1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(octadecylcarbamoylamino)propyl] 3-O-heptadecan-9-yl propanedioate

C51H99N3O8 — CID 177257088

IUPAC1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(octadecylcarbamoylamino)propyl] 3-O-heptadecan-9-yl propanedioate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NCC(COC(=O)CC(=O)OC(CCCCCCCC)CCCCCCCC)COC(=O)OCCCN(CC)CC
InChIInChI=1S/C51H99N3O8/c1-6-11-14-17-20-21-22-23-24-25-26-27-28-29-32-35-39-52-50(57)53-43-46(45-61-51(58)59-41-36-40-54(9-4)10-5)44-60-48(55)42-49(56)62-47(37-33-30-18-15-12-7-2)38-34-31-19-16-13-8-3/h46-47H,6-45H2,1-5H3,(H2,52,53,57)
InChIKeyZFQLJCMKAKZDAI-UHFFFAOYSA-N
MW882.37 g/mol
LogP13.39
Rot. Bonds46

About 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(octadecylcarbamoylamino)propyl] 3-O-heptadecan-9-yl propanedioate

1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(octadecylcarbamoylamino)propyl] 3-O-heptadecan-9-yl propanedioate (PubChem CID 177257088) has the molecular formula C51H99N3O8 and a molecular weight of 882.37 g/mol. Its IUPAC name is 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(octadecylcarbamoylamino)propyl] 3-O-heptadecan-9-yl propanedioate.

Molecular Properties

Compound Name1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(octadecylcarbamoylamino)propyl] 3-O-heptadecan-9-yl propanedioate
PubChem CID177257088
Molecular FormulaC51H99N3O8
Molecular Weight882.37 g/mol
Exact Mass881.74
IUPAC Name1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(octadecylcarbamoylamino)propyl] 3-O-heptadecan-9-yl propanedioate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NCC(COC(=O)CC(=O)OC(CCCCCCCC)CCCCCCCC)COC(=O)OCCCN(CC)CC
InChIInChI=1S/C51H99N3O8/c1-6-11-14-17-20-21-22-23-24-25-26-27-28-29-32-35-39-52-50(57)53-43-46(45-61-51(58)59-41-36-40-54(9-4)10-5)44-60-48(55)42-49(56)62-47(37-33-30-18-15-12-7-2)38-34-31-19-16-13-8-3/h46-47H,6-45H2,1-5H3,(H2,52,53,57)
InChIKeyZFQLJCMKAKZDAI-UHFFFAOYSA-N
XLogP13.39
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds46
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.37
LogP ≤ 513.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(tetradecylcarbamoylamino)propyl] 3-O-heptadecan-9-yl propanedioate
CID 177257121
[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-(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-decyl 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[6-(2-hexyldecanoyloxy)hexylcarbamoyloxy]propyl] heptanedioate
CID 162764282
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-[3-(diethylamino)propylcarbamoyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate;molecular hydrogen
CID 162764412
heptadecan-9-yl 8-[ethyl(5-nonoxycarbonyloxypentyl)amino]octanoate
CID 170382924
[2-(butanoyloxymethyl)-3-[3-(diethylamino)propoxycarbonyloxy]propyl] hexanoate
CID 177257164
3-[6-(diethylamino)hexanoyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate
CID 153284652
heptadecan-9-yl 8-[4-decoxycarbonyloxybutyl(ethyl)amino]octanoate;molybdenum
CID 156709898

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(octadecylcarbamoylamino)propyl] 3-O-heptadecan-9-yl propanedioate?
The IUPAC name of 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(octadecylcarbamoylamino)propyl] 3-O-heptadecan-9-yl propanedioate (CID 177257088) is 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(octadecylcarbamoylamino)propyl] 3-O-heptadecan-9-yl propanedioate.
What is the SMILES notation for 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(octadecylcarbamoylamino)propyl] 3-O-heptadecan-9-yl propanedioate?
The canonical SMILES for 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(octadecylcarbamoylamino)propyl] 3-O-heptadecan-9-yl propanedioate is CCCCCCCCCCCCCCCCCCNC(=O)NCC(COC(=O)CC(=O)OC(CCCCCCCC)CCCCCCCC)COC(=O)OCCCN(CC)CC.
What is the InChIKey of 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(octadecylcarbamoylamino)propyl] 3-O-heptadecan-9-yl propanedioate?
The InChIKey is ZFQLJCMKAKZDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H99N3O8/c1-6-11-14-17-20-21-22-23-24-25-26-27-28-29-32-35-39-52-50(57)53-43-46(45-61-51(58)59-41-36-40-54(9-4)10-5)44-60-48(55)42-49(56)62-47(37-33-30-18-15-12-7-2)38-34-31-19-16-13-8-3/h46-47H,6-45H2,1-5H3,(H2,52,53,57).
What are the key properties of 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(octadecylcarbamoylamino)propyl] 3-O-heptadecan-9-yl propanedioate?
1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(octadecylcarbamoylamino)propyl] 3-O-heptadecan-9-yl propanedioate has a molecular weight of 882.37 g/mol, XLogP of 13.39, 46 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(octadecylcarbamoylamino)propyl] 3-O-heptadecan-9-yl propanedioate is sourced from PubChem (CID 177257088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).