bis(3-pentyloctyl) 9-methyl-9-[2-[3-(4-methylpiperazin-1-yl)propoxy]-2-oxoethyl]heptadecanedioate

C54H104N2O6 — CID 166970045

IUPACbis(3-pentyloctyl) 9-methyl-9-[2-[3-(4-methylpiperazin-1-yl)propoxy]-2-oxoethyl]heptadecanedioate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCC(C)(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)CC(=O)OCCCN1CCN(C)CC1
InChIInChI=1S/C54H104N2O6/c1-7-11-21-30-49(31-22-12-8-2)36-46-61-51(57)34-25-17-15-19-27-38-54(5,48-53(59)60-45-29-40-56-43-41-55(6)42-44-56)39-28-20-16-18-26-35-52(58)62-47-37-50(32-23-13-9-3)33-24-14-10-4/h49-50H,7-48H2,1-6H3
InChIKeyJRZYRYPXNMDVDT-UHFFFAOYSA-N
MW877.43 g/mol
LogP14.45
Rot. Bonds44

About bis(3-pentyloctyl) 9-methyl-9-[2-[3-(4-methylpiperazin-1-yl)propoxy]-2-oxoethyl]heptadecanedioate

bis(3-pentyloctyl) 9-methyl-9-[2-[3-(4-methylpiperazin-1-yl)propoxy]-2-oxoethyl]heptadecanedioate (PubChem CID 166970045) has the molecular formula C54H104N2O6 and a molecular weight of 877.43 g/mol. Its IUPAC name is bis(3-pentyloctyl) 9-methyl-9-[2-[3-(4-methylpiperazin-1-yl)propoxy]-2-oxoethyl]heptadecanedioate.

Molecular Properties

Compound Namebis(3-pentyloctyl) 9-methyl-9-[2-[3-(4-methylpiperazin-1-yl)propoxy]-2-oxoethyl]heptadecanedioate
PubChem CID166970045
Molecular FormulaC54H104N2O6
Molecular Weight877.43 g/mol
Exact Mass876.79
IUPAC Namebis(3-pentyloctyl) 9-methyl-9-[2-[3-(4-methylpiperazin-1-yl)propoxy]-2-oxoethyl]heptadecanedioate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCC(C)(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)CC(=O)OCCCN1CCN(C)CC1
InChIInChI=1S/C54H104N2O6/c1-7-11-21-30-49(31-22-12-8-2)36-46-61-51(57)34-25-17-15-19-27-38-54(5,48-53(59)60-45-29-40-56-43-41-55(6)42-44-56)39-28-20-16-18-26-35-52(58)62-47-37-50(32-23-13-9-3)33-24-14-10-4/h49-50H,7-48H2,1-6H3
InChIKeyJRZYRYPXNMDVDT-UHFFFAOYSA-N
XLogP14.45
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds44
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.43
LogP ≤ 514.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

bis(3-pentyloctyl) 10-[2-(diethylamino)ethyl]nonadecanedioate;bis(3-pentyloctyl) 10-[2-[ethyl(methyl)amino]ethyl]nonadecanedioate;bis(3-pentyloctyl) 9-[2-[3-(4-methylpiperazin-1-yl)propoxy]-2-oxoethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[2-oxo-2-(2-pyrrolidin-1-ylethoxy)ethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[2-oxo-2-(3-pyrrolidin-1-ylpropoxy)ethyl]heptadecanedioate
CID 165058108
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
[10-[4-(4-methylpiperazin-1-yl)butanoyloxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate
CID 118403652
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
bis(3-pentyloctyl) 6-oxohexadecanedioate
CID 168798921
bis(3-pentyloctyl) 9-[(1-methylpiperidine-4-carbonyl)oxymethyl]heptadecanedioate
CID 138584015
2-[9-oxo-9-(3-pentyloctoxy)nonyl]dodecyl 1-methylpiperidine-4-carboxylate
CID 138583996
1-O-[8-butyl-7-methyl-9-[2-[21-oxo-21-(3-pentyloctoxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanoyl]oxyethyl]-3-pentyltetradecyl] 21-O-(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate
CID 130330138
1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate
CID 91729098
bis(4-butyldecyl) 10-(4-piperidin-1-ylbutoxy)nonadecanedioate
CID 118403633

Frequently Asked Questions

What is the IUPAC name of bis(3-pentyloctyl) 9-methyl-9-[2-[3-(4-methylpiperazin-1-yl)propoxy]-2-oxoethyl]heptadecanedioate?
The IUPAC name of bis(3-pentyloctyl) 9-methyl-9-[2-[3-(4-methylpiperazin-1-yl)propoxy]-2-oxoethyl]heptadecanedioate (CID 166970045) is bis(3-pentyloctyl) 9-methyl-9-[2-[3-(4-methylpiperazin-1-yl)propoxy]-2-oxoethyl]heptadecanedioate.
What is the SMILES notation for bis(3-pentyloctyl) 9-methyl-9-[2-[3-(4-methylpiperazin-1-yl)propoxy]-2-oxoethyl]heptadecanedioate?
The canonical SMILES for bis(3-pentyloctyl) 9-methyl-9-[2-[3-(4-methylpiperazin-1-yl)propoxy]-2-oxoethyl]heptadecanedioate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(C)(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)CC(=O)OCCCN1CCN(C)CC1.
What is the InChIKey of bis(3-pentyloctyl) 9-methyl-9-[2-[3-(4-methylpiperazin-1-yl)propoxy]-2-oxoethyl]heptadecanedioate?
The InChIKey is JRZYRYPXNMDVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H104N2O6/c1-7-11-21-30-49(31-22-12-8-2)36-46-61-51(57)34-25-17-15-19-27-38-54(5,48-53(59)60-45-29-40-56-43-41-55(6)42-44-56)39-28-20-16-18-26-35-52(58)62-47-37-50(32-23-13-9-3)33-24-14-10-4/h49-50H,7-48H2,1-6H3.
What are the key properties of bis(3-pentyloctyl) 9-methyl-9-[2-[3-(4-methylpiperazin-1-yl)propoxy]-2-oxoethyl]heptadecanedioate?
bis(3-pentyloctyl) 9-methyl-9-[2-[3-(4-methylpiperazin-1-yl)propoxy]-2-oxoethyl]heptadecanedioate has a molecular weight of 877.43 g/mol, XLogP of 14.45, 44 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-pentyloctyl) 9-methyl-9-[2-[3-(4-methylpiperazin-1-yl)propoxy]-2-oxoethyl]heptadecanedioate is sourced from PubChem (CID 166970045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).