1-O-[2-[3-(diethylamino)propylcarbamoyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate;molecular hydrogen

C62H120N2O10 — CID 162764412

IUPAC1-O-[2-[3-(diethylamino)propylcarbamoyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate;molecular hydrogen
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC(=O)OCC(COC(=O)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)COC(=O)NCCCN(CC)CC.[H][H]
InChIInChI=1S/C62H118N2O10.H2/c1-7-13-17-21-25-33-42-56(43-34-26-22-18-14-8-2)73-60(67)48-39-31-29-37-46-58(65)70-52-55(54-72-62(69)63-50-41-51-64(11-5)12-6)53-71-59(66)47-38-30-32-40-49-61(68)74-57(44-35-27-23-19-15-9-3)45-36-28-24-20-16-10-4;/h55-57H,7-54H2,1-6H3,(H,63,69);1H
InChIKeyHQVYWINRHOWYCO-UHFFFAOYSA-N
MW1053.65 g/mol
LogP16.90
Rot. Bonds56

About 1-O-[2-[3-(diethylamino)propylcarbamoyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate;molecular hydrogen

1-O-[2-[3-(diethylamino)propylcarbamoyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate;molecular hydrogen (PubChem CID 162764412) has the molecular formula C62H120N2O10 and a molecular weight of 1053.65 g/mol. Its IUPAC name is 1-O-[2-[3-(diethylamino)propylcarbamoyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate;molecular hydrogen.

Molecular Properties

Compound Name1-O-[2-[3-(diethylamino)propylcarbamoyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate;molecular hydrogen
PubChem CID162764412
Molecular FormulaC62H120N2O10
Molecular Weight1053.65 g/mol
Exact Mass1052.89
IUPAC Name1-O-[2-[3-(diethylamino)propylcarbamoyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate;molecular hydrogen
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC(=O)OCC(COC(=O)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)COC(=O)NCCCN(CC)CC.[H][H]
InChIInChI=1S/C62H118N2O10.H2/c1-7-13-17-21-25-33-42-56(43-34-26-22-18-14-8-2)73-60(67)48-39-31-29-37-46-58(65)70-52-55(54-72-62(69)63-50-41-51-64(11-5)12-6)53-71-59(66)47-38-30-32-40-49-61(68)74-57(44-35-27-23-19-15-9-3)45-36-28-24-20-16-10-4;/h55-57H,7-54H2,1-6H3,(H,63,69);1H
InChIKeyHQVYWINRHOWYCO-UHFFFAOYSA-N
XLogP16.90
TPSA146.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds56
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.65
LogP ≤ 516.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-[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-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 162764376
8-O-heptadecan-9-yl 1-O-[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]-2-methylpropyl] octanedioate
CID 177257183
3-[6-(diethylamino)hexanoyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate
CID 153284652
1-O-decyl 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[6-(2-hexyldecanoyloxy)hexylcarbamoyloxy]propyl] heptanedioate
CID 162764282
2-methylnonyl 8-[ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 170755185
1-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(5-heptadecan-9-yloxy-5-oxopentanoyl)oxy-2-methylpropyl] 5-O-heptadecan-9-yl pentanedioate
CID 172607781
2-hexyldecyl 12-octadecanoyloxyoctadecanoate
CID 21119042
1-O-decyl 9-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] nonanedioate
CID 155246021
[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 175636573
3-butylheptyl 8-[3-acetamidopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 167180905
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[3-(diethylamino)propylcarbamoyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate;molecular hydrogen?
The IUPAC name of 1-O-[2-[3-(diethylamino)propylcarbamoyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate;molecular hydrogen (CID 162764412) is 1-O-[2-[3-(diethylamino)propylcarbamoyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate;molecular hydrogen.
What is the SMILES notation for 1-O-[2-[3-(diethylamino)propylcarbamoyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate;molecular hydrogen?
The canonical SMILES for 1-O-[2-[3-(diethylamino)propylcarbamoyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate;molecular hydrogen is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC(=O)OCC(COC(=O)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)COC(=O)NCCCN(CC)CC.[H][H].
What is the InChIKey of 1-O-[2-[3-(diethylamino)propylcarbamoyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate;molecular hydrogen?
The InChIKey is HQVYWINRHOWYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H118N2O10.H2/c1-7-13-17-21-25-33-42-56(43-34-26-22-18-14-8-2)73-60(67)48-39-31-29-37-46-58(65)70-52-55(54-72-62(69)63-50-41-51-64(11-5)12-6)53-71-59(66)47-38-30-32-40-49-61(68)74-57(44-35-27-23-19-15-9-3)45-36-28-24-20-16-10-4;/h55-57H,7-54H2,1-6H3,(H,63,69);1H.
What are the key properties of 1-O-[2-[3-(diethylamino)propylcarbamoyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate;molecular hydrogen?
1-O-[2-[3-(diethylamino)propylcarbamoyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate;molecular hydrogen has a molecular weight of 1053.65 g/mol, XLogP of 16.90, 56 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[3-(diethylamino)propylcarbamoyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate;molecular hydrogen is sourced from PubChem (CID 162764412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).