methyl 6-[3-[2-[2-[3-[[6-(2-butyldecoxy)-6-oxohexyl]-[6-(2-butyloctoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]propylamino]hexanoate

C55H108N2O9 — CID 156861472

IUPACmethyl 6-[3-[2-[2-[3-[[6-(2-butyldecoxy)-6-oxohexyl]-[6-(2-butyloctoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]propylamino]hexanoate
SMILESCCCCCCCCC(CCCC)COC(=O)CCCCCN(CCCCCC(=O)OCC(CCCC)CCCCCC)CCCOCCOCCOCCCNCCCCCC(=O)OC
InChIInChI=1S/C55H108N2O9/c1-6-10-14-16-17-22-34-52(32-13-9-4)50-66-55(60)37-25-20-28-41-57(40-27-19-24-36-54(59)65-49-51(31-12-8-3)33-21-15-11-7-2)42-30-44-63-46-48-64-47-45-62-43-29-39-56-38-26-18-23-35-53(58)61-5/h51-52,56H,6-50H2,1-5H3
InChIKeyFLKHPTADPOULFJ-UHFFFAOYSA-N
MW941.47 g/mol
LogP12.98
Rot. Bonds54

About methyl 6-[3-[2-[2-[3-[[6-(2-butyldecoxy)-6-oxohexyl]-[6-(2-butyloctoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]propylamino]hexanoate

methyl 6-[3-[2-[2-[3-[[6-(2-butyldecoxy)-6-oxohexyl]-[6-(2-butyloctoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]propylamino]hexanoate (PubChem CID 156861472) has the molecular formula C55H108N2O9 and a molecular weight of 941.47 g/mol. Its IUPAC name is methyl 6-[3-[2-[2-[3-[[6-(2-butyldecoxy)-6-oxohexyl]-[6-(2-butyloctoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]propylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[3-[2-[2-[3-[[6-(2-butyldecoxy)-6-oxohexyl]-[6-(2-butyloctoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]propylamino]hexanoate
PubChem CID156861472
Molecular FormulaC55H108N2O9
Molecular Weight941.47 g/mol
Exact Mass940.81
IUPAC Namemethyl 6-[3-[2-[2-[3-[[6-(2-butyldecoxy)-6-oxohexyl]-[6-(2-butyloctoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]propylamino]hexanoate
SMILESCCCCCCCCC(CCCC)COC(=O)CCCCCN(CCCCCC(=O)OCC(CCCC)CCCCCC)CCCOCCOCCOCCCNCCCCCC(=O)OC
InChIInChI=1S/C55H108N2O9/c1-6-10-14-16-17-22-34-52(32-13-9-4)50-66-55(60)37-25-20-28-41-57(40-27-19-24-36-54(59)65-49-51(31-12-8-3)33-21-15-11-7-2)42-30-44-63-46-48-64-47-45-62-43-29-39-56-38-26-18-23-35-53(58)61-5/h51-52,56H,6-50H2,1-5H3
InChIKeyFLKHPTADPOULFJ-UHFFFAOYSA-N
XLogP12.98
TPSA121.86 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds54
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.47
LogP ≤ 512.98
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'}

Analyze methyl 6-[3-[2-[2-[3-[[6-(2-butyldecoxy)-6-oxohexyl]-[6-(2-butyloctoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]propylamino]hexanoate with MolForge

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Related Compounds

bis(2-hexyldecyl) 7-[4-[2-[2-[3-[bis[6-(2-hexyldecoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]butyl]tridecanedioate
CID 161055065
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
6-[2-hydroxyethyl-[3-[[6-(2-octyldecoxy)-6-oxohexyl]amino]propyl]amino]hexanoic acid
CID 175392355
2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate
CID 167600625
2-hexyldecyl 9-[2-(dimethylamino)ethylamino]nonanoate
CID 177227224
2-butyloctyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate
CID 121469904
2-butyloctyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470052
bis(2-hexyldecyl) 7-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]tridecanedioate
CID 170242558
2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131
2-octyldecyl 7-(2-hydroxyethylamino)heptanoate
CID 169317647
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[2-[2-[3-[[6-(2-butyldecoxy)-6-oxohexyl]-[6-(2-butyloctoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]propylamino]hexanoate?
The IUPAC name of methyl 6-[3-[2-[2-[3-[[6-(2-butyldecoxy)-6-oxohexyl]-[6-(2-butyloctoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]propylamino]hexanoate (CID 156861472) is methyl 6-[3-[2-[2-[3-[[6-(2-butyldecoxy)-6-oxohexyl]-[6-(2-butyloctoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]propylamino]hexanoate.
What is the SMILES notation for methyl 6-[3-[2-[2-[3-[[6-(2-butyldecoxy)-6-oxohexyl]-[6-(2-butyloctoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]propylamino]hexanoate?
The canonical SMILES for methyl 6-[3-[2-[2-[3-[[6-(2-butyldecoxy)-6-oxohexyl]-[6-(2-butyloctoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]propylamino]hexanoate is CCCCCCCCC(CCCC)COC(=O)CCCCCN(CCCCCC(=O)OCC(CCCC)CCCCCC)CCCOCCOCCOCCCNCCCCCC(=O)OC.
What is the InChIKey of methyl 6-[3-[2-[2-[3-[[6-(2-butyldecoxy)-6-oxohexyl]-[6-(2-butyloctoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]propylamino]hexanoate?
The InChIKey is FLKHPTADPOULFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H108N2O9/c1-6-10-14-16-17-22-34-52(32-13-9-4)50-66-55(60)37-25-20-28-41-57(40-27-19-24-36-54(59)65-49-51(31-12-8-3)33-21-15-11-7-2)42-30-44-63-46-48-64-47-45-62-43-29-39-56-38-26-18-23-35-53(58)61-5/h51-52,56H,6-50H2,1-5H3.
What are the key properties of methyl 6-[3-[2-[2-[3-[[6-(2-butyldecoxy)-6-oxohexyl]-[6-(2-butyloctoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]propylamino]hexanoate?
methyl 6-[3-[2-[2-[3-[[6-(2-butyldecoxy)-6-oxohexyl]-[6-(2-butyloctoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]propylamino]hexanoate has a molecular weight of 941.47 g/mol, XLogP of 12.98, 54 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[2-[2-[3-[[6-(2-butyldecoxy)-6-oxohexyl]-[6-(2-butyloctoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]propylamino]hexanoate is sourced from PubChem (CID 156861472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).