[10-[4-(4-methylpiperazin-1-yl)butanoyloxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate

C52H100N2O6 — CID 118403652

IUPAC[10-[4-(4-methylpiperazin-1-yl)butanoyloxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate
SMILESCCCCCC(CCCCC)CC(=O)OCCCCCCCCCC(CCCCCCCOC(=O)CC(CCCCC)CCCCC)OC(=O)CCCN1CCN(C)CC1
InChIInChI=1S/C52H100N2O6/c1-6-10-22-31-47(32-23-11-7-2)45-51(56)58-43-28-20-16-14-15-18-26-35-49(60-50(55)37-30-38-54-41-39-53(5)40-42-54)36-27-19-17-21-29-44-59-52(57)46-48(33-24-12-8-3)34-25-13-9-4/h47-49H,6-46H2,1-5H3
InChIKeyYJSWPNWKYVIIQS-UHFFFAOYSA-N
MW849.38 g/mol
LogP13.81
Rot. Bonds43

About [10-[4-(4-methylpiperazin-1-yl)butanoyloxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate

[10-[4-(4-methylpiperazin-1-yl)butanoyloxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate (PubChem CID 118403652) has the molecular formula C52H100N2O6 and a molecular weight of 849.38 g/mol. Its IUPAC name is [10-[4-(4-methylpiperazin-1-yl)butanoyloxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate.

Molecular Properties

Compound Name[10-[4-(4-methylpiperazin-1-yl)butanoyloxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate
PubChem CID118403652
Molecular FormulaC52H100N2O6
Molecular Weight849.38 g/mol
Exact Mass848.76
IUPAC Name[10-[4-(4-methylpiperazin-1-yl)butanoyloxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate
SMILESCCCCCC(CCCCC)CC(=O)OCCCCCCCCCC(CCCCCCCOC(=O)CC(CCCCC)CCCCC)OC(=O)CCCN1CCN(C)CC1
InChIInChI=1S/C52H100N2O6/c1-6-10-22-31-47(32-23-11-7-2)45-51(56)58-43-28-20-16-14-15-18-26-35-49(60-50(55)37-30-38-54-41-39-53(5)40-42-54)36-27-19-17-21-29-44-59-52(57)46-48(33-24-12-8-3)34-25-13-9-4/h47-49H,6-46H2,1-5H3
InChIKeyYJSWPNWKYVIIQS-UHFFFAOYSA-N
XLogP13.81
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds43
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.38
LogP ≤ 513.81
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'}

Analyze [10-[4-(4-methylpiperazin-1-yl)butanoyloxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate with MolForge

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Related Compounds

pentyl 8-[2-(4-methylpiperazin-1-yl)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 167418965
6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate
CID 144641665
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
9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyoctadecyl 3-butylnonanoate
CID 177260362
heptadecan-9-yl 8-[[(4S)-4-[4-(4-methylpiperazin-1-yl)butanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate
CID 170285211
bis(3-pentyloctyl) 9-[4-(diethylamino)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-(4-methylpiperazin-1-yl)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-[methyl(propan-2-yl)amino]butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-(2-pyrrolidin-1-ylacetyl)oxyheptadecanedioate;bis(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutanoyloxy)heptadecanedioate;[17-(3-pentyloctanoyloxy)-9-(4-pyrrolidin-1-ylbutoxy)heptadecyl] 3-pentyloctanoate
CID 164971354
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
1-O-[3-butyl-9-[2-[21-(3-butylheptanoyloxy)-11-[4-(dimethylamino)butanoyloxy]henicosoxy]-2-oxoethyl]-4-propyltridecyl] 21-O-(3-butylheptyl) 11-(4-pyrrolidin-1-ylbutanoyloxy)henicosanedioate
CID 130330130
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
13-heptanoyloxytridecyl 3-heptyldecanoate
CID 174194530
bis(3-pentyloctyl) 10-(4-piperidin-1-ylbutanoyloxy)nonadecanedioate;bis(3-pentyloctyl) 10-(2-pyrrolidin-1-ylacetyl)oxynonadecanedioate;[9-[4-(diethylamino)butoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-(4-methylpiperazin-1-yl)propoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate
CID 165101098

Frequently Asked Questions

What is the IUPAC name of [10-[4-(4-methylpiperazin-1-yl)butanoyloxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate?
The IUPAC name of [10-[4-(4-methylpiperazin-1-yl)butanoyloxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate (CID 118403652) is [10-[4-(4-methylpiperazin-1-yl)butanoyloxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate.
What is the SMILES notation for [10-[4-(4-methylpiperazin-1-yl)butanoyloxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate?
The canonical SMILES for [10-[4-(4-methylpiperazin-1-yl)butanoyloxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate is CCCCCC(CCCCC)CC(=O)OCCCCCCCCCC(CCCCCCCOC(=O)CC(CCCCC)CCCCC)OC(=O)CCCN1CCN(C)CC1.
What is the InChIKey of [10-[4-(4-methylpiperazin-1-yl)butanoyloxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate?
The InChIKey is YJSWPNWKYVIIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H100N2O6/c1-6-10-22-31-47(32-23-11-7-2)45-51(56)58-43-28-20-16-14-15-18-26-35-49(60-50(55)37-30-38-54-41-39-53(5)40-42-54)36-27-19-17-21-29-44-59-52(57)46-48(33-24-12-8-3)34-25-13-9-4/h47-49H,6-46H2,1-5H3.
What are the key properties of [10-[4-(4-methylpiperazin-1-yl)butanoyloxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate?
[10-[4-(4-methylpiperazin-1-yl)butanoyloxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate has a molecular weight of 849.38 g/mol, XLogP of 13.81, 43 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[4-(4-methylpiperazin-1-yl)butanoyloxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate is sourced from PubChem (CID 118403652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).