[15-(4,4-dipentoxybutanoyloxy)-8-[(1-methylpiperidin-4-yl)amino]pentadecyl] 4-butoxy-4-pentoxybutanoate

C48H94N2O8 — CID 177026657

IUPAC[15-(4,4-dipentoxybutanoyloxy)-8-[(1-methylpiperidin-4-yl)amino]pentadecyl] 4-butoxy-4-pentoxybutanoate
SMILESCCCCCOC(CCC(=O)OCCCCCCCC(CCCCCCCOC(=O)CCC(OCCCCC)OCCCCC)NC1CCN(C)CC1)OCCCC
InChIInChI=1S/C48H94N2O8/c1-6-10-22-40-56-47(55-37-13-9-4)31-29-45(51)53-38-25-18-14-16-20-27-43(49-44-33-35-50(5)36-34-44)28-21-17-15-19-26-39-54-46(52)30-32-48(57-41-23-11-7-2)58-42-24-12-8-3/h43-44,47-49H,6-42H2,1-5H3
InChIKeyHEVAIBHONQUYIO-UHFFFAOYSA-N
MW827.29 g/mol
LogP11.46
Rot. Bonds43

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

[15-(4,4-dipentoxybutanoyloxy)-8-[(1-methylpiperidin-4-yl)amino]pentadecyl] 4-butoxy-4-pentoxybutanoate (PubChem CID 177026657) has the molecular formula C48H94N2O8 and a molecular weight of 827.29 g/mol. Its IUPAC name is [15-(4,4-dipentoxybutanoyloxy)-8-[(1-methylpiperidin-4-yl)amino]pentadecyl] 4-butoxy-4-pentoxybutanoate.

Molecular Properties

Compound Name[15-(4,4-dipentoxybutanoyloxy)-8-[(1-methylpiperidin-4-yl)amino]pentadecyl] 4-butoxy-4-pentoxybutanoate
PubChem CID177026657
Molecular FormulaC48H94N2O8
Molecular Weight827.29 g/mol
Exact Mass826.70
IUPAC Name[15-(4,4-dipentoxybutanoyloxy)-8-[(1-methylpiperidin-4-yl)amino]pentadecyl] 4-butoxy-4-pentoxybutanoate
SMILESCCCCCOC(CCC(=O)OCCCCCCCC(CCCCCCCOC(=O)CCC(OCCCCC)OCCCCC)NC1CCN(C)CC1)OCCCC
InChIInChI=1S/C48H94N2O8/c1-6-10-22-40-56-47(55-37-13-9-4)31-29-45(51)53-38-25-18-14-16-20-27-43(49-44-33-35-50(5)36-34-44)28-21-17-15-19-26-39-54-46(52)30-32-48(57-41-23-11-7-2)58-42-24-12-8-3/h43-44,47-49H,6-42H2,1-5H3
InChIKeyHEVAIBHONQUYIO-UHFFFAOYSA-N
XLogP11.46
TPSA104.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds43
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.29
LogP ≤ 511.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[15-(4,4-dipentoxybutanoyloxy)-8-[heptoxycarbonyl-(1-methylpiperidin-4-yl)amino]pentadecyl] 4,4-dipentoxybutanoate
CID 177026679
octyl 6,6-dioctoxyhexanoate
CID 118168748
butyl 7,7-dibutoxyheptanoate
CID 545414
2-[3-[[3-[2-(4,4-dihexoxybutanoyloxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
CID 171658884
3-methylbutyl 4,4-di(nonoxy)butanoate
CID 170937742
(2-decyl-12-octoxy-12-oxododecyl) 1-methylpiperidine-4-carboxylate
CID 138599007
undecyl 6-[8,8-diheptoxyoctyl(methyl)amino]hexanoate
CID 177101335
[2-(4,4-dioctoxybutanoyloxymethyl)-3-[(1-methylpiperidin-4-yl)methoxycarbonyloxy]propyl] (Z)-octadec-9-enoate
CID 146490791
heptadecan-9-yl 2-[(1-methylpiperidin-4-yl)carbamoyl]-4-(3-oxo-3-tridecoxypropyl)sulfanylbutanoate
CID 171634414
4-(5,5-dibutoxypentoxy)-4-oxobutanoic acid
CID 141304635
1-O-octyl 17-O-pentadecan-8-yl 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate
CID 171604162
7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate
CID 167523726

Frequently Asked Questions

What is the IUPAC name of [15-(4,4-dipentoxybutanoyloxy)-8-[(1-methylpiperidin-4-yl)amino]pentadecyl] 4-butoxy-4-pentoxybutanoate?
The IUPAC name of [15-(4,4-dipentoxybutanoyloxy)-8-[(1-methylpiperidin-4-yl)amino]pentadecyl] 4-butoxy-4-pentoxybutanoate (CID 177026657) is [15-(4,4-dipentoxybutanoyloxy)-8-[(1-methylpiperidin-4-yl)amino]pentadecyl] 4-butoxy-4-pentoxybutanoate.
What is the SMILES notation for [15-(4,4-dipentoxybutanoyloxy)-8-[(1-methylpiperidin-4-yl)amino]pentadecyl] 4-butoxy-4-pentoxybutanoate?
The canonical SMILES for [15-(4,4-dipentoxybutanoyloxy)-8-[(1-methylpiperidin-4-yl)amino]pentadecyl] 4-butoxy-4-pentoxybutanoate is CCCCCOC(CCC(=O)OCCCCCCCC(CCCCCCCOC(=O)CCC(OCCCCC)OCCCCC)NC1CCN(C)CC1)OCCCC.
What is the InChIKey of [15-(4,4-dipentoxybutanoyloxy)-8-[(1-methylpiperidin-4-yl)amino]pentadecyl] 4-butoxy-4-pentoxybutanoate?
The InChIKey is HEVAIBHONQUYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H94N2O8/c1-6-10-22-40-56-47(55-37-13-9-4)31-29-45(51)53-38-25-18-14-16-20-27-43(49-44-33-35-50(5)36-34-44)28-21-17-15-19-26-39-54-46(52)30-32-48(57-41-23-11-7-2)58-42-24-12-8-3/h43-44,47-49H,6-42H2,1-5H3.
What are the key properties of [15-(4,4-dipentoxybutanoyloxy)-8-[(1-methylpiperidin-4-yl)amino]pentadecyl] 4-butoxy-4-pentoxybutanoate?
[15-(4,4-dipentoxybutanoyloxy)-8-[(1-methylpiperidin-4-yl)amino]pentadecyl] 4-butoxy-4-pentoxybutanoate has a molecular weight of 827.29 g/mol, XLogP of 11.46, 43 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [15-(4,4-dipentoxybutanoyloxy)-8-[(1-methylpiperidin-4-yl)amino]pentadecyl] 4-butoxy-4-pentoxybutanoate is sourced from PubChem (CID 177026657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).