1-O-[2-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate

C62H118N2O11 — CID 162764304

IUPAC1-O-[2-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC(=O)OCC(COC(=O)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)COC(=O)OCCN(C)CCN(C)C
InChIInChI=1S/C62H118N2O11/c1-8-12-16-20-24-32-40-56(41-33-25-21-17-13-9-2)74-60(67)46-38-30-28-36-44-58(65)71-52-55(54-73-62(69)70-51-50-64(7)49-48-63(5)6)53-72-59(66)45-37-29-31-39-47-61(68)75-57(42-34-26-22-18-14-10-3)43-35-27-23-19-15-11-4/h55-57H,8-54H2,1-7H3
InChIKeyXLDDJPLEIOFZFH-UHFFFAOYSA-N
MW1067.63 g/mol
LogP15.84
Rot. Bonds56

About 1-O-[2-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate

1-O-[2-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate (PubChem CID 162764304) has the molecular formula C62H118N2O11 and a molecular weight of 1067.63 g/mol. Its IUPAC name is 1-O-[2-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate.

Molecular Properties

Compound Name1-O-[2-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate
PubChem CID162764304
Molecular FormulaC62H118N2O11
Molecular Weight1067.63 g/mol
Exact Mass1066.87
IUPAC Name1-O-[2-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC(=O)OCC(COC(=O)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)COC(=O)OCCN(C)CCN(C)C
InChIInChI=1S/C62H118N2O11/c1-8-12-16-20-24-32-40-56(41-33-25-21-17-13-9-2)74-60(67)46-38-30-28-36-44-58(65)71-52-55(54-73-62(69)70-51-50-64(7)49-48-63(5)6)53-72-59(66)45-37-29-31-39-47-61(68)75-57(42-34-26-22-18-14-10-3)43-35-27-23-19-15-11-4/h55-57H,8-54H2,1-7H3
InChIKeyXLDDJPLEIOFZFH-UHFFFAOYSA-N
XLogP15.84
TPSA147.21 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds56
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001067.63
LogP ≤ 515.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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-[(7-decoxy-7-oxoheptanoyl)oxymethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxy]propyl] 8-O-heptadecan-9-yl octanedioate
CID 162764459
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
CID 169320630
decan-5-yl 10-[(10-decan-5-yloxy-10-oxodecyl)-[2-(dimethylamino)ethyl]amino]decanoate;ethane;2-ethylhexyl 10-[2-(dimethylamino)ethyl-[10-(2-ethylhexoxy)-10-oxodecyl]amino]decanoate
CID 142372042
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate
CID 118168804
2-hexyldecyl 12-octadecanoyloxyoctadecanoate
CID 21119042
heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate
CID 176786483
8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-[3-(4-methylpiperazin-1-yl)propoxycarbonyloxy]propyl] octanedioate
CID 162764437
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate
CID 175445247
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
bis(2-hexyloctyl) 9-[2-[2-(dimethylamino)ethoxy]propanoyloxy]heptadecanedioate
CID 171604159

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate?
The IUPAC name of 1-O-[2-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate (CID 162764304) is 1-O-[2-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate.
What is the SMILES notation for 1-O-[2-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate?
The canonical SMILES for 1-O-[2-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC(=O)OCC(COC(=O)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)COC(=O)OCCN(C)CCN(C)C.
What is the InChIKey of 1-O-[2-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate?
The InChIKey is XLDDJPLEIOFZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H118N2O11/c1-8-12-16-20-24-32-40-56(41-33-25-21-17-13-9-2)74-60(67)46-38-30-28-36-44-58(65)71-52-55(54-73-62(69)70-51-50-64(7)49-48-63(5)6)53-72-59(66)45-37-29-31-39-47-61(68)75-57(42-34-26-22-18-14-10-3)43-35-27-23-19-15-11-4/h55-57H,8-54H2,1-7H3.
What are the key properties of 1-O-[2-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate?
1-O-[2-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate has a molecular weight of 1067.63 g/mol, XLogP of 15.84, 56 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate is sourced from PubChem (CID 162764304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).