1-O-[2-[3-(dimethylamino)propylamino]-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate

C46H88N2O8 — CID 170657145

IUPAC1-O-[2-[3-(dimethylamino)propylamino]-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate
SMILESCCCCCCCC[C@H](CC)OC(=O)CCCCCCC(=O)OCC(COC(=O)CCCCCCC(=O)O[C@@H](CC)CCCCCCCC)NCCCN(C)C
InChIInChI=1S/C46H88N2O8/c1-7-11-13-15-17-23-30-41(9-3)55-45(51)34-27-21-19-25-32-43(49)53-38-40(47-36-29-37-48(5)6)39-54-44(50)33-26-20-22-28-35-46(52)56-42(10-4)31-24-18-16-14-12-8-2/h40-42,47H,7-39H2,1-6H3/t41-,42-/m0/s1
InChIKeyIPEJMSIERJTVNM-COCZKOEFSA-N
MW797.22 g/mol
LogP10.81
Rot. Bonds41

About 1-O-[2-[3-(dimethylamino)propylamino]-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate

1-O-[2-[3-(dimethylamino)propylamino]-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate (PubChem CID 170657145) has the molecular formula C46H88N2O8 and a molecular weight of 797.22 g/mol. Its IUPAC name is 1-O-[2-[3-(dimethylamino)propylamino]-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate.

Molecular Properties

Compound Name1-O-[2-[3-(dimethylamino)propylamino]-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate
PubChem CID170657145
Molecular FormulaC46H88N2O8
Molecular Weight797.22 g/mol
Exact Mass796.65
IUPAC Name1-O-[2-[3-(dimethylamino)propylamino]-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate
SMILESCCCCCCCC[C@H](CC)OC(=O)CCCCCCC(=O)OCC(COC(=O)CCCCCCC(=O)O[C@@H](CC)CCCCCCCC)NCCCN(C)C
InChIInChI=1S/C46H88N2O8/c1-7-11-13-15-17-23-30-41(9-3)55-45(51)34-27-21-19-25-32-43(49)53-38-40(47-36-29-37-48(5)6)39-54-44(50)33-26-20-22-28-35-46(52)56-42(10-4)31-24-18-16-14-12-8-2/h40-42,47H,7-39H2,1-6H3/t41-,42-/m0/s1
InChIKeyIPEJMSIERJTVNM-COCZKOEFSA-N
XLogP10.81
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds41
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.22
LogP ≤ 510.81
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'}

Analyze 1-O-[2-[3-(dimethylamino)propylamino]-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate with MolForge

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Related Compounds

1-O-[2-[3-(dimethylamino)propylamino]-3-(8-oxo-8-undecan-3-yloxyoctanoyl)oxypropyl] 8-O-undecan-3-yl octanedioate
CID 170657201
[2-[3-(dimethylamino)propylamino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate
CID 177227093
2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
CID 169320630
2-hexyldecyl 8-[3-(dimethylamino)propylamino]octadecanoate
CID 169107599
2-butyloctyl 10-[3-(dimethylamino)propylamino]nonadecanoate
CID 171658653
1-O-[2-(butylamino)-3-(6-propyldodecanoyloxy)propyl] 6-O-decan-4-yl hexanedioate
CID 170618843
[2-[6-(dimethylamino)hexanoyloxy]-8-ethyldecyl] pentadecanoate
CID 169320628
[2-[5-(dimethylamino)pentanoyloxy]-8-ethyldecyl] tetradecanoate
CID 169320457
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
[3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate
CID 19361151
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[3-(dimethylamino)propylamino]-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate?
The IUPAC name of 1-O-[2-[3-(dimethylamino)propylamino]-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate (CID 170657145) is 1-O-[2-[3-(dimethylamino)propylamino]-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate.
What is the SMILES notation for 1-O-[2-[3-(dimethylamino)propylamino]-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate?
The canonical SMILES for 1-O-[2-[3-(dimethylamino)propylamino]-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate is CCCCCCCC[C@H](CC)OC(=O)CCCCCCC(=O)OCC(COC(=O)CCCCCCC(=O)O[C@@H](CC)CCCCCCCC)NCCCN(C)C.
What is the InChIKey of 1-O-[2-[3-(dimethylamino)propylamino]-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate?
The InChIKey is IPEJMSIERJTVNM-COCZKOEFSA-N. The full InChI is InChI=1S/C46H88N2O8/c1-7-11-13-15-17-23-30-41(9-3)55-45(51)34-27-21-19-25-32-43(49)53-38-40(47-36-29-37-48(5)6)39-54-44(50)33-26-20-22-28-35-46(52)56-42(10-4)31-24-18-16-14-12-8-2/h40-42,47H,7-39H2,1-6H3/t41-,42-/m0/s1.
What are the key properties of 1-O-[2-[3-(dimethylamino)propylamino]-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate?
1-O-[2-[3-(dimethylamino)propylamino]-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate has a molecular weight of 797.22 g/mol, XLogP of 10.81, 41 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[3-(dimethylamino)propylamino]-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate is sourced from PubChem (CID 170657145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).