[15-(4,4-dipentoxybutanoyloxy)-8-[heptoxycarbonyl-(1-methylpiperidin-4-yl)amino]pentadecyl] 4,4-dipentoxybutanoate

C57H110N2O10 — CID 177026679

IUPAC[15-(4,4-dipentoxybutanoyloxy)-8-[heptoxycarbonyl-(1-methylpiperidin-4-yl)amino]pentadecyl] 4,4-dipentoxybutanoate
SMILESCCCCCCCOC(=O)N(C(CCCCCCCOC(=O)CCC(OCCCCC)OCCCCC)CCCCCCCOC(=O)CCC(OCCCCC)OCCCCC)C1CCN(C)CC1
InChIInChI=1S/C57H110N2O10/c1-7-12-17-22-33-50-69-57(62)59(52-40-42-58(6)43-41-52)51(34-25-20-18-23-31-44-63-53(60)36-38-55(65-46-27-13-8-2)66-47-28-14-9-3)35-26-21-19-24-32-45-64-54(61)37-39-56(67-48-29-15-10-4)68-49-30-16-11-5/h51-52,55-56H,7-50H2,1-6H3
InChIKeyVLOIPPJSSKEIPJ-UHFFFAOYSA-N
MW983.51 g/mol
LogP14.67
Rot. Bonds50

About [15-(4,4-dipentoxybutanoyloxy)-8-[heptoxycarbonyl-(1-methylpiperidin-4-yl)amino]pentadecyl] 4,4-dipentoxybutanoate

[15-(4,4-dipentoxybutanoyloxy)-8-[heptoxycarbonyl-(1-methylpiperidin-4-yl)amino]pentadecyl] 4,4-dipentoxybutanoate (PubChem CID 177026679) has the molecular formula C57H110N2O10 and a molecular weight of 983.51 g/mol. Its IUPAC name is [15-(4,4-dipentoxybutanoyloxy)-8-[heptoxycarbonyl-(1-methylpiperidin-4-yl)amino]pentadecyl] 4,4-dipentoxybutanoate.

Molecular Properties

Compound Name[15-(4,4-dipentoxybutanoyloxy)-8-[heptoxycarbonyl-(1-methylpiperidin-4-yl)amino]pentadecyl] 4,4-dipentoxybutanoate
PubChem CID177026679
Molecular FormulaC57H110N2O10
Molecular Weight983.51 g/mol
Exact Mass982.82
IUPAC Name[15-(4,4-dipentoxybutanoyloxy)-8-[heptoxycarbonyl-(1-methylpiperidin-4-yl)amino]pentadecyl] 4,4-dipentoxybutanoate
SMILESCCCCCCCOC(=O)N(C(CCCCCCCOC(=O)CCC(OCCCCC)OCCCCC)CCCCCCCOC(=O)CCC(OCCCCC)OCCCCC)C1CCN(C)CC1
InChIInChI=1S/C57H110N2O10/c1-7-12-17-22-33-50-69-57(62)59(52-40-42-58(6)43-41-52)51(34-25-20-18-23-31-44-63-53(60)36-38-55(65-46-27-13-8-2)66-47-28-14-9-3)35-26-21-19-24-32-45-64-54(61)37-39-56(67-48-29-15-10-4)68-49-30-16-11-5/h51-52,55-56H,7-50H2,1-6H3
InChIKeyVLOIPPJSSKEIPJ-UHFFFAOYSA-N
XLogP14.67
TPSA122.30 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds50
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.51
LogP ≤ 514.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [15-(4,4-dipentoxybutanoyloxy)-8-[heptoxycarbonyl-(1-methylpiperidin-4-yl)amino]pentadecyl] 4,4-dipentoxybutanoate with MolForge

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Related Compounds

[15-(4,4-dipentoxybutanoyloxy)-8-[(1-methylpiperidin-4-yl)amino]pentadecyl] 4-butoxy-4-pentoxybutanoate
CID 177026657
2-[3-[[3-[2-(4,4-dihexoxybutanoyloxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
CID 171658884
octyl 6,6-dioctoxyhexanoate
CID 118168748
undecyl 6-[8,8-diheptoxyoctyl(methyl)amino]hexanoate
CID 177101335
3-methylbutyl 4,4-di(nonoxy)butanoate
CID 170937742
7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate
CID 167523726
(2-decyl-12-octoxy-12-oxododecyl) 1-methylpiperidine-4-carboxylate
CID 138599007
butyl 7,7-dibutoxyheptanoate
CID 545414
[2-(4,4-dioctoxybutanoyloxymethyl)-3-[(1-methylpiperidin-4-yl)methoxycarbonyloxy]propyl] (Z)-octadec-9-enoate
CID 146490791
nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate
CID 164552688
1-O-octyl 17-O-pentadecan-8-yl 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate
CID 171604162
12-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-pentyl dodecanedioate
CID 155246040

Frequently Asked Questions

What is the IUPAC name of [15-(4,4-dipentoxybutanoyloxy)-8-[heptoxycarbonyl-(1-methylpiperidin-4-yl)amino]pentadecyl] 4,4-dipentoxybutanoate?
The IUPAC name of [15-(4,4-dipentoxybutanoyloxy)-8-[heptoxycarbonyl-(1-methylpiperidin-4-yl)amino]pentadecyl] 4,4-dipentoxybutanoate (CID 177026679) is [15-(4,4-dipentoxybutanoyloxy)-8-[heptoxycarbonyl-(1-methylpiperidin-4-yl)amino]pentadecyl] 4,4-dipentoxybutanoate.
What is the SMILES notation for [15-(4,4-dipentoxybutanoyloxy)-8-[heptoxycarbonyl-(1-methylpiperidin-4-yl)amino]pentadecyl] 4,4-dipentoxybutanoate?
The canonical SMILES for [15-(4,4-dipentoxybutanoyloxy)-8-[heptoxycarbonyl-(1-methylpiperidin-4-yl)amino]pentadecyl] 4,4-dipentoxybutanoate is CCCCCCCOC(=O)N(C(CCCCCCCOC(=O)CCC(OCCCCC)OCCCCC)CCCCCCCOC(=O)CCC(OCCCCC)OCCCCC)C1CCN(C)CC1.
What is the InChIKey of [15-(4,4-dipentoxybutanoyloxy)-8-[heptoxycarbonyl-(1-methylpiperidin-4-yl)amino]pentadecyl] 4,4-dipentoxybutanoate?
The InChIKey is VLOIPPJSSKEIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H110N2O10/c1-7-12-17-22-33-50-69-57(62)59(52-40-42-58(6)43-41-52)51(34-25-20-18-23-31-44-63-53(60)36-38-55(65-46-27-13-8-2)66-47-28-14-9-3)35-26-21-19-24-32-45-64-54(61)37-39-56(67-48-29-15-10-4)68-49-30-16-11-5/h51-52,55-56H,7-50H2,1-6H3.
What are the key properties of [15-(4,4-dipentoxybutanoyloxy)-8-[heptoxycarbonyl-(1-methylpiperidin-4-yl)amino]pentadecyl] 4,4-dipentoxybutanoate?
[15-(4,4-dipentoxybutanoyloxy)-8-[heptoxycarbonyl-(1-methylpiperidin-4-yl)amino]pentadecyl] 4,4-dipentoxybutanoate has a molecular weight of 983.51 g/mol, XLogP of 14.67, 50 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [15-(4,4-dipentoxybutanoyloxy)-8-[heptoxycarbonyl-(1-methylpiperidin-4-yl)amino]pentadecyl] 4,4-dipentoxybutanoate is sourced from PubChem (CID 177026679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).