pentyl 8-[2-(4-methylpiperazin-1-yl)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate

C42H83N3O4 — CID 167418965

IUPACpentyl 8-[2-(4-methylpiperazin-1-yl)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
SMILESCCCCCCCC(CCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OCCCCC)CCN1CCN(C)CC1
InChIInChI=1S/C42H83N3O4/c1-5-8-11-15-21-28-40(27-20-12-9-6-2)49-42(47)30-23-17-14-19-25-32-44(37-38-45-35-33-43(4)34-36-45)31-24-18-13-16-22-29-41(46)48-39-26-10-7-3/h40H,5-39H2,1-4H3
InChIKeyZJZNUHCWFVAEMO-UHFFFAOYSA-N
MW694.14 g/mol
LogP10.19
Rot. Bonds35

About pentyl 8-[2-(4-methylpiperazin-1-yl)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate

pentyl 8-[2-(4-methylpiperazin-1-yl)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate (PubChem CID 167418965) has the molecular formula C42H83N3O4 and a molecular weight of 694.14 g/mol. Its IUPAC name is pentyl 8-[2-(4-methylpiperazin-1-yl)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate.

Molecular Properties

Compound Namepentyl 8-[2-(4-methylpiperazin-1-yl)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
PubChem CID167418965
Molecular FormulaC42H83N3O4
Molecular Weight694.14 g/mol
Exact Mass693.64
IUPAC Namepentyl 8-[2-(4-methylpiperazin-1-yl)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
SMILESCCCCCCCC(CCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OCCCCC)CCN1CCN(C)CC1
InChIInChI=1S/C42H83N3O4/c1-5-8-11-15-21-28-40(27-20-12-9-6-2)49-42(47)30-23-17-14-19-25-32-44(37-38-45-35-33-43(4)34-36-45)31-24-18-13-16-22-29-41(46)48-39-26-10-7-3/h40H,5-39H2,1-4H3
InChIKeyZJZNUHCWFVAEMO-UHFFFAOYSA-N
XLogP10.19
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.14
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze pentyl 8-[2-(4-methylpiperazin-1-yl)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate with MolForge

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Related Compounds

2-octyldodecyl 5-[2-(4-methylpiperazin-1-yl)ethyl-[5-(2-octyldodecoxy)-5-oxopentyl]amino]pentanoate
CID 164814001
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 135329660
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
undecyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 163297075
heptadecan-9-yl 8-[2-hydroxyethyl-(7-oxo-7-undecoxyheptyl)amino]octanoate
CID 163297076

Frequently Asked Questions

What is the IUPAC name of pentyl 8-[2-(4-methylpiperazin-1-yl)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate?
The IUPAC name of pentyl 8-[2-(4-methylpiperazin-1-yl)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate (CID 167418965) is pentyl 8-[2-(4-methylpiperazin-1-yl)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate.
What is the SMILES notation for pentyl 8-[2-(4-methylpiperazin-1-yl)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate?
The canonical SMILES for pentyl 8-[2-(4-methylpiperazin-1-yl)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate is CCCCCCCC(CCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OCCCCC)CCN1CCN(C)CC1.
What is the InChIKey of pentyl 8-[2-(4-methylpiperazin-1-yl)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate?
The InChIKey is ZJZNUHCWFVAEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H83N3O4/c1-5-8-11-15-21-28-40(27-20-12-9-6-2)49-42(47)30-23-17-14-19-25-32-44(37-38-45-35-33-43(4)34-36-45)31-24-18-13-16-22-29-41(46)48-39-26-10-7-3/h40H,5-39H2,1-4H3.
What are the key properties of pentyl 8-[2-(4-methylpiperazin-1-yl)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate?
pentyl 8-[2-(4-methylpiperazin-1-yl)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate has a molecular weight of 694.14 g/mol, XLogP of 10.19, 35 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 8-[2-(4-methylpiperazin-1-yl)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate is sourced from PubChem (CID 167418965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).