[3-(15-methylhexadecoxy)-2,2-bis(15-methylhexadecoxymethyl)propyl] 3-(4-methylpiperazin-1-yl)propanoate

C64H128N2O5 — CID 172948410

IUPAC[3-(15-methylhexadecoxy)-2,2-bis(15-methylhexadecoxymethyl)propyl] 3-(4-methylpiperazin-1-yl)propanoate
SMILESCC(C)CCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCCCC(C)C)(COCCCCCCCCCCCCCCC(C)C)COC(=O)CCN1CCN(C)CC1
InChIInChI=1S/C64H128N2O5/c1-60(2)44-38-32-26-20-14-8-11-17-23-29-35-41-53-68-56-64(59-71-63(67)47-48-66-51-49-65(7)50-52-66,57-69-54-42-36-30-24-18-12-9-15-21-27-33-39-45-61(3)4)58-70-55-43-37-31-25-19-13-10-16-22-28-34-40-46-62(5)6/h60-62H,8-59H2,1-7H3
InChIKeyULIIDGPSSWOUPD-UHFFFAOYSA-N
MW1005.74 g/mol
LogP18.39
Rot. Bonds56

About [3-(15-methylhexadecoxy)-2,2-bis(15-methylhexadecoxymethyl)propyl] 3-(4-methylpiperazin-1-yl)propanoate

[3-(15-methylhexadecoxy)-2,2-bis(15-methylhexadecoxymethyl)propyl] 3-(4-methylpiperazin-1-yl)propanoate (PubChem CID 172948410) has the molecular formula C64H128N2O5 and a molecular weight of 1005.74 g/mol. Its IUPAC name is [3-(15-methylhexadecoxy)-2,2-bis(15-methylhexadecoxymethyl)propyl] 3-(4-methylpiperazin-1-yl)propanoate.

Molecular Properties

Compound Name[3-(15-methylhexadecoxy)-2,2-bis(15-methylhexadecoxymethyl)propyl] 3-(4-methylpiperazin-1-yl)propanoate
PubChem CID172948410
Molecular FormulaC64H128N2O5
Molecular Weight1005.74 g/mol
Exact Mass1004.98
IUPAC Name[3-(15-methylhexadecoxy)-2,2-bis(15-methylhexadecoxymethyl)propyl] 3-(4-methylpiperazin-1-yl)propanoate
SMILESCC(C)CCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCCCC(C)C)(COCCCCCCCCCCCCCCC(C)C)COC(=O)CCN1CCN(C)CC1
InChIInChI=1S/C64H128N2O5/c1-60(2)44-38-32-26-20-14-8-11-17-23-29-35-41-53-68-56-64(59-71-63(67)47-48-66-51-49-65(7)50-52-66,57-69-54-42-36-30-24-18-12-9-15-21-27-33-39-45-61(3)4)58-70-55-43-37-31-25-19-13-10-16-22-28-34-40-46-62(5)6/h60-62H,8-59H2,1-7H3
InChIKeyULIIDGPSSWOUPD-UHFFFAOYSA-N
XLogP18.39
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds56
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.74
LogP ≤ 518.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-(15-methylhexadecoxy)-2,2-bis(15-methylhexadecoxymethyl)propyl] 3-(4-methylpiperazin-1-yl)propanoate with MolForge

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Related Compounds

3-methylbutyl 3-(4-methylpiperazin-1-yl)propanoate
CID 58133998
[3-(7-methyloctanoyloxy)-2-[[3-(7-methyloctanoyloxy)-2,2-bis(7-methyloctanoyloxymethyl)propoxy]methyl]-2-(7-methyloctanoyloxymethyl)propyl] 7-methyloctanoate
CID 122221266
[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyloxymethyl]-3-(3,7,11-trimethyldodecanoyloxy)-2-(3,7,11-trimethyldodecanoyloxymethyl)propyl] 3,7,11-trimethyldodecanoate
CID 172948395
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate
CID 90259776
[3-(20-methylhenicosanoyloxy)-2,2-bis(20-methylhenicosanoyloxymethyl)propyl] 20-methylhenicosanoate
CID 91099925
2-[2-[3-(4-methylpiperazin-1-yl)propanoyloxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate
CID 59193459
[3-(2-ethylhexoxy)-2,2-bis(2-ethylhexoxymethyl)propyl] 5-(4-methylpiperazin-1-yl)pentanoate
CID 172948347
[2,2-bis(hydroxymethyl)-3-[2-(hydroxymethyl)-3-(16-methylheptadecanoyloxy)-2-(16-methylheptadecanoyloxymethyl)propoxy]propyl] 16-methylheptadecanoate
CID 141230892
2-[4-[2-(6-methylheptoxy)ethyl]piperazin-1-yl]ethanol
CID 138647980
[2,2-bis(hydroxymethyl)-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate
CID 11643239
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-methyloctanoate
CID 87644917
[2,2-bis(2-ethylhexanoyloxymethyl)-3-[5-(4-methylpiperazin-1-yl)pentanoyloxy]propyl] 2-ethylhexanoate
CID 172948346

Frequently Asked Questions

What is the IUPAC name of [3-(15-methylhexadecoxy)-2,2-bis(15-methylhexadecoxymethyl)propyl] 3-(4-methylpiperazin-1-yl)propanoate?
The IUPAC name of [3-(15-methylhexadecoxy)-2,2-bis(15-methylhexadecoxymethyl)propyl] 3-(4-methylpiperazin-1-yl)propanoate (CID 172948410) is [3-(15-methylhexadecoxy)-2,2-bis(15-methylhexadecoxymethyl)propyl] 3-(4-methylpiperazin-1-yl)propanoate.
What is the SMILES notation for [3-(15-methylhexadecoxy)-2,2-bis(15-methylhexadecoxymethyl)propyl] 3-(4-methylpiperazin-1-yl)propanoate?
The canonical SMILES for [3-(15-methylhexadecoxy)-2,2-bis(15-methylhexadecoxymethyl)propyl] 3-(4-methylpiperazin-1-yl)propanoate is CC(C)CCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCCCC(C)C)(COCCCCCCCCCCCCCCC(C)C)COC(=O)CCN1CCN(C)CC1.
What is the InChIKey of [3-(15-methylhexadecoxy)-2,2-bis(15-methylhexadecoxymethyl)propyl] 3-(4-methylpiperazin-1-yl)propanoate?
The InChIKey is ULIIDGPSSWOUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H128N2O5/c1-60(2)44-38-32-26-20-14-8-11-17-23-29-35-41-53-68-56-64(59-71-63(67)47-48-66-51-49-65(7)50-52-66,57-69-54-42-36-30-24-18-12-9-15-21-27-33-39-45-61(3)4)58-70-55-43-37-31-25-19-13-10-16-22-28-34-40-46-62(5)6/h60-62H,8-59H2,1-7H3.
What are the key properties of [3-(15-methylhexadecoxy)-2,2-bis(15-methylhexadecoxymethyl)propyl] 3-(4-methylpiperazin-1-yl)propanoate?
[3-(15-methylhexadecoxy)-2,2-bis(15-methylhexadecoxymethyl)propyl] 3-(4-methylpiperazin-1-yl)propanoate has a molecular weight of 1005.74 g/mol, XLogP of 18.39, 56 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(15-methylhexadecoxy)-2,2-bis(15-methylhexadecoxymethyl)propyl] 3-(4-methylpiperazin-1-yl)propanoate is sourced from PubChem (CID 172948410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).