bis(3-pentyloctyl) 11-[3-(dimethylamino)propanoylamino]henicosanedioate

C52H102N2O5 — CID 118403770

IUPACbis(3-pentyloctyl) 11-[3-(dimethylamino)propanoylamino]henicosanedioate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCCC)CCCCC)NC(=O)CCN(C)C
InChIInChI=1S/C52H102N2O5/c1-7-11-25-33-47(34-26-12-8-2)42-45-58-51(56)39-31-23-19-15-17-21-29-37-49(53-50(55)41-44-54(5)6)38-30-22-18-16-20-24-32-40-52(57)59-46-43-48(35-27-13-9-3)36-28-14-10-4/h47-49H,7-46H2,1-6H3,(H,53,55)
InChIKeyWKDYKDWPOIYZGI-UHFFFAOYSA-N
MW835.40 g/mol
LogP14.86
Rot. Bonds46

About bis(3-pentyloctyl) 11-[3-(dimethylamino)propanoylamino]henicosanedioate

bis(3-pentyloctyl) 11-[3-(dimethylamino)propanoylamino]henicosanedioate (PubChem CID 118403770) has the molecular formula C52H102N2O5 and a molecular weight of 835.40 g/mol. Its IUPAC name is bis(3-pentyloctyl) 11-[3-(dimethylamino)propanoylamino]henicosanedioate.

Molecular Properties

Compound Namebis(3-pentyloctyl) 11-[3-(dimethylamino)propanoylamino]henicosanedioate
PubChem CID118403770
Molecular FormulaC52H102N2O5
Molecular Weight835.40 g/mol
Exact Mass834.78
IUPAC Namebis(3-pentyloctyl) 11-[3-(dimethylamino)propanoylamino]henicosanedioate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCCC)CCCCC)NC(=O)CCN(C)C
InChIInChI=1S/C52H102N2O5/c1-7-11-25-33-47(34-26-12-8-2)42-45-58-51(56)39-31-23-19-15-17-21-29-37-49(53-50(55)41-44-54(5)6)38-30-22-18-16-20-24-32-40-52(57)59-46-43-48(35-27-13-9-3)36-28-14-10-4/h47-49H,7-46H2,1-6H3,(H,53,55)
InChIKeyWKDYKDWPOIYZGI-UHFFFAOYSA-N
XLogP14.86
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.40
LogP ≤ 514.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

formic acid;3-pentyloctyl 10-[3-(dimethylamino)propanoylamino]-21-pentylhexacosanoate
CID 144641407
bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate
CID 118403697
3-pentyloctyl 9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctoxy)heptadecanoate
CID 123666707
3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate
CID 170739582
3-hexylnonyl 13-[1-(dimethylamino)tridecan-3-yloxycarbonylamino]octadecanoate
CID 172556956
bis(3-pentyloctyl) 9-[3-(dimethylamino)propylcarbamothioylamino]heptadecanedioate;molecular hydrogen
CID 176935630
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
3-decyltridecyl octanoate
CID 177165156
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate;3-pentyloctyl formate
CID 170739581
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276

Frequently Asked Questions

What is the IUPAC name of bis(3-pentyloctyl) 11-[3-(dimethylamino)propanoylamino]henicosanedioate?
The IUPAC name of bis(3-pentyloctyl) 11-[3-(dimethylamino)propanoylamino]henicosanedioate (CID 118403770) is bis(3-pentyloctyl) 11-[3-(dimethylamino)propanoylamino]henicosanedioate.
What is the SMILES notation for bis(3-pentyloctyl) 11-[3-(dimethylamino)propanoylamino]henicosanedioate?
The canonical SMILES for bis(3-pentyloctyl) 11-[3-(dimethylamino)propanoylamino]henicosanedioate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCCC)CCCCC)NC(=O)CCN(C)C.
What is the InChIKey of bis(3-pentyloctyl) 11-[3-(dimethylamino)propanoylamino]henicosanedioate?
The InChIKey is WKDYKDWPOIYZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H102N2O5/c1-7-11-25-33-47(34-26-12-8-2)42-45-58-51(56)39-31-23-19-15-17-21-29-37-49(53-50(55)41-44-54(5)6)38-30-22-18-16-20-24-32-40-52(57)59-46-43-48(35-27-13-9-3)36-28-14-10-4/h47-49H,7-46H2,1-6H3,(H,53,55).
What are the key properties of bis(3-pentyloctyl) 11-[3-(dimethylamino)propanoylamino]henicosanedioate?
bis(3-pentyloctyl) 11-[3-(dimethylamino)propanoylamino]henicosanedioate has a molecular weight of 835.40 g/mol, XLogP of 14.86, 46 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-pentyloctyl) 11-[3-(dimethylamino)propanoylamino]henicosanedioate is sourced from PubChem (CID 118403770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).