octyl 3-[[3-[2-[4-[2-[3-[bis(3-octoxy-3-oxopropyl)amino]propanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-3-oxopropyl]-(3-octoxy-3-oxopropyl)amino]propanoate

C60H112N4O12 — CID 167002377

IUPACoctyl 3-[[3-[2-[4-[2-[3-[bis(3-octoxy-3-oxopropyl)amino]propanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-3-oxopropyl]-(3-octoxy-3-oxopropyl)amino]propanoate
SMILESCCCCCCCCOC(=O)CCN(CCC(=O)OCCCCCCCC)CCC(=O)OCCN1CC(C)N(CCOC(=O)CCN(CCC(=O)OCCCCCCCC)CCC(=O)OCCCCCCCC)CC1C
InChIInChI=1S/C60H112N4O12/c1-7-11-15-19-23-27-45-71-55(65)31-37-61(38-32-56(66)72-46-28-24-20-16-12-8-2)41-35-59(69)75-49-43-63-51-54(6)64(52-53(63)5)44-50-76-60(70)36-42-62(39-33-57(67)73-47-29-25-21-17-13-9-3)40-34-58(68)74-48-30-26-22-18-14-10-4/h53-54H,7-52H2,1-6H3
InChIKeyKATHLJNFRYVNPW-UHFFFAOYSA-N
MW1081.57 g/mol
LogP11.03
Rot. Bonds52

About octyl 3-[[3-[2-[4-[2-[3-[bis(3-octoxy-3-oxopropyl)amino]propanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-3-oxopropyl]-(3-octoxy-3-oxopropyl)amino]propanoate

octyl 3-[[3-[2-[4-[2-[3-[bis(3-octoxy-3-oxopropyl)amino]propanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-3-oxopropyl]-(3-octoxy-3-oxopropyl)amino]propanoate (PubChem CID 167002377) has the molecular formula C60H112N4O12 and a molecular weight of 1081.57 g/mol. Its IUPAC name is octyl 3-[[3-[2-[4-[2-[3-[bis(3-octoxy-3-oxopropyl)amino]propanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-3-oxopropyl]-(3-octoxy-3-oxopropyl)amino]propanoate.

Molecular Properties

Compound Nameoctyl 3-[[3-[2-[4-[2-[3-[bis(3-octoxy-3-oxopropyl)amino]propanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-3-oxopropyl]-(3-octoxy-3-oxopropyl)amino]propanoate
PubChem CID167002377
Molecular FormulaC60H112N4O12
Molecular Weight1081.57 g/mol
Exact Mass1080.83
IUPAC Nameoctyl 3-[[3-[2-[4-[2-[3-[bis(3-octoxy-3-oxopropyl)amino]propanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-3-oxopropyl]-(3-octoxy-3-oxopropyl)amino]propanoate
SMILESCCCCCCCCOC(=O)CCN(CCC(=O)OCCCCCCCC)CCC(=O)OCCN1CC(C)N(CCOC(=O)CCN(CCC(=O)OCCCCCCCC)CCC(=O)OCCCCCCCC)CC1C
InChIInChI=1S/C60H112N4O12/c1-7-11-15-19-23-27-45-71-55(65)31-37-61(38-32-56(66)72-46-28-24-20-16-12-8-2)41-35-59(69)75-49-43-63-51-54(6)64(52-53(63)5)44-50-76-60(70)36-42-62(39-33-57(67)73-47-29-25-21-17-13-9-3)40-34-58(68)74-48-30-26-22-18-14-10-4/h53-54H,7-52H2,1-6H3
InChIKeyKATHLJNFRYVNPW-UHFFFAOYSA-N
XLogP11.03
TPSA170.76 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds52
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.57
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze octyl 3-[[3-[2-[4-[2-[3-[bis(3-octoxy-3-oxopropyl)amino]propanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-3-oxopropyl]-(3-octoxy-3-oxopropyl)amino]propanoate with MolForge

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Related Compounds

methyl 3-[2-[(2S,5R)-4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 90207822
dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate
CID 20607045
tridecyl 3-[3-[(3R)-4-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl]-3-methylpiperazin-1-yl]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73388577
butyl 3-(2-methylaziridin-1-yl)propanoate
CID 59135534
dodecyl 3-[3-[4-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl]piperazin-1-yl]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate
CID 73388404
butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate
CID 59204058
2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[2-[[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-methylamino]ethyl-methylamino]propanoate
CID 168851307
tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 73389645
tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73389555
2-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoyloxy]ethyl 3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoate
CID 168851388
[(9Z,12Z)-octadeca-9,12-dienyl] 3-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]amino]propanoate
CID 164814196
methyl 3-[2-[4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]piperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 90207701

Frequently Asked Questions

What is the IUPAC name of octyl 3-[[3-[2-[4-[2-[3-[bis(3-octoxy-3-oxopropyl)amino]propanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-3-oxopropyl]-(3-octoxy-3-oxopropyl)amino]propanoate?
The IUPAC name of octyl 3-[[3-[2-[4-[2-[3-[bis(3-octoxy-3-oxopropyl)amino]propanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-3-oxopropyl]-(3-octoxy-3-oxopropyl)amino]propanoate (CID 167002377) is octyl 3-[[3-[2-[4-[2-[3-[bis(3-octoxy-3-oxopropyl)amino]propanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-3-oxopropyl]-(3-octoxy-3-oxopropyl)amino]propanoate.
What is the SMILES notation for octyl 3-[[3-[2-[4-[2-[3-[bis(3-octoxy-3-oxopropyl)amino]propanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-3-oxopropyl]-(3-octoxy-3-oxopropyl)amino]propanoate?
The canonical SMILES for octyl 3-[[3-[2-[4-[2-[3-[bis(3-octoxy-3-oxopropyl)amino]propanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-3-oxopropyl]-(3-octoxy-3-oxopropyl)amino]propanoate is CCCCCCCCOC(=O)CCN(CCC(=O)OCCCCCCCC)CCC(=O)OCCN1CC(C)N(CCOC(=O)CCN(CCC(=O)OCCCCCCCC)CCC(=O)OCCCCCCCC)CC1C.
What is the InChIKey of octyl 3-[[3-[2-[4-[2-[3-[bis(3-octoxy-3-oxopropyl)amino]propanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-3-oxopropyl]-(3-octoxy-3-oxopropyl)amino]propanoate?
The InChIKey is KATHLJNFRYVNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H112N4O12/c1-7-11-15-19-23-27-45-71-55(65)31-37-61(38-32-56(66)72-46-28-24-20-16-12-8-2)41-35-59(69)75-49-43-63-51-54(6)64(52-53(63)5)44-50-76-60(70)36-42-62(39-33-57(67)73-47-29-25-21-17-13-9-3)40-34-58(68)74-48-30-26-22-18-14-10-4/h53-54H,7-52H2,1-6H3.
What are the key properties of octyl 3-[[3-[2-[4-[2-[3-[bis(3-octoxy-3-oxopropyl)amino]propanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-3-oxopropyl]-(3-octoxy-3-oxopropyl)amino]propanoate?
octyl 3-[[3-[2-[4-[2-[3-[bis(3-octoxy-3-oxopropyl)amino]propanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-3-oxopropyl]-(3-octoxy-3-oxopropyl)amino]propanoate has a molecular weight of 1081.57 g/mol, XLogP of 11.03, 52 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-[[3-[2-[4-[2-[3-[bis(3-octoxy-3-oxopropyl)amino]propanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-3-oxopropyl]-(3-octoxy-3-oxopropyl)amino]propanoate is sourced from PubChem (CID 167002377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).