1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(hexadecylcarbamoyloxy)propyl] 4-O-heptadecan-9-yl 2,2,3,3-tetramethylbutanedioate

C54H104N2O9 — CID 162764416

IUPAC1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(hexadecylcarbamoyloxy)propyl] 4-O-heptadecan-9-yl 2,2,3,3-tetramethylbutanedioate
SMILESCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)OCCCN(CC)CC)COC(=O)C(C)(C)C(C)(C)C(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C54H104N2O9/c1-10-15-18-21-24-25-26-27-28-29-30-31-34-37-41-55-51(59)63-45-47(46-64-52(60)61-43-38-42-56(13-4)14-5)44-62-49(57)53(6,7)54(8,9)50(58)65-48(39-35-32-22-19-16-11-2)40-36-33-23-20-17-12-3/h47-48H,10-46H2,1-9H3,(H,55,59)
InChIKeyPYNPMURRRDQXPP-UHFFFAOYSA-N
MW925.43 g/mol
LogP14.70
Rot. Bonds45

About 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(hexadecylcarbamoyloxy)propyl] 4-O-heptadecan-9-yl 2,2,3,3-tetramethylbutanedioate

1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(hexadecylcarbamoyloxy)propyl] 4-O-heptadecan-9-yl 2,2,3,3-tetramethylbutanedioate (PubChem CID 162764416) has the molecular formula C54H104N2O9 and a molecular weight of 925.43 g/mol. Its IUPAC name is 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(hexadecylcarbamoyloxy)propyl] 4-O-heptadecan-9-yl 2,2,3,3-tetramethylbutanedioate.

Molecular Properties

Compound Name1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(hexadecylcarbamoyloxy)propyl] 4-O-heptadecan-9-yl 2,2,3,3-tetramethylbutanedioate
PubChem CID162764416
Molecular FormulaC54H104N2O9
Molecular Weight925.43 g/mol
Exact Mass924.77
IUPAC Name1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(hexadecylcarbamoyloxy)propyl] 4-O-heptadecan-9-yl 2,2,3,3-tetramethylbutanedioate
SMILESCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)OCCCN(CC)CC)COC(=O)C(C)(C)C(C)(C)C(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C54H104N2O9/c1-10-15-18-21-24-25-26-27-28-29-30-31-34-37-41-55-51(59)63-45-47(46-64-52(60)61-43-38-42-56(13-4)14-5)44-62-49(57)53(6,7)54(8,9)50(58)65-48(39-35-32-22-19-16-11-2)40-36-33-23-20-17-12-3/h47-48H,10-46H2,1-9H3,(H,55,59)
InChIKeyPYNPMURRRDQXPP-UHFFFAOYSA-N
XLogP14.70
TPSA129.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds45
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.43
LogP ≤ 514.70
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'}

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Related Compounds

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
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 162764376
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
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
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
[2-(butanoyloxymethyl)-3-[3-(diethylamino)propoxycarbonyloxy]propyl] hexanoate
CID 177257164
heptadecan-9-yl 8-[ethyl(5-nonoxycarbonyloxypentyl)amino]octanoate
CID 170382924
heptadecan-9-yl 8-[3-hydroxypropyl(6-nonoxycarbonyloxyhexyl)amino]-2,2-dimethyloctanoate
CID 176602883

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(hexadecylcarbamoyloxy)propyl] 4-O-heptadecan-9-yl 2,2,3,3-tetramethylbutanedioate?
The IUPAC name of 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(hexadecylcarbamoyloxy)propyl] 4-O-heptadecan-9-yl 2,2,3,3-tetramethylbutanedioate (CID 162764416) is 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(hexadecylcarbamoyloxy)propyl] 4-O-heptadecan-9-yl 2,2,3,3-tetramethylbutanedioate.
What is the SMILES notation for 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(hexadecylcarbamoyloxy)propyl] 4-O-heptadecan-9-yl 2,2,3,3-tetramethylbutanedioate?
The canonical SMILES for 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(hexadecylcarbamoyloxy)propyl] 4-O-heptadecan-9-yl 2,2,3,3-tetramethylbutanedioate is CCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)OCCCN(CC)CC)COC(=O)C(C)(C)C(C)(C)C(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(hexadecylcarbamoyloxy)propyl] 4-O-heptadecan-9-yl 2,2,3,3-tetramethylbutanedioate?
The InChIKey is PYNPMURRRDQXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H104N2O9/c1-10-15-18-21-24-25-26-27-28-29-30-31-34-37-41-55-51(59)63-45-47(46-64-52(60)61-43-38-42-56(13-4)14-5)44-62-49(57)53(6,7)54(8,9)50(58)65-48(39-35-32-22-19-16-11-2)40-36-33-23-20-17-12-3/h47-48H,10-46H2,1-9H3,(H,55,59).
What are the key properties of 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(hexadecylcarbamoyloxy)propyl] 4-O-heptadecan-9-yl 2,2,3,3-tetramethylbutanedioate?
1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(hexadecylcarbamoyloxy)propyl] 4-O-heptadecan-9-yl 2,2,3,3-tetramethylbutanedioate has a molecular weight of 925.43 g/mol, XLogP of 14.70, 45 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-(hexadecylcarbamoyloxy)propyl] 4-O-heptadecan-9-yl 2,2,3,3-tetramethylbutanedioate is sourced from PubChem (CID 162764416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).