[3-(2-hexyldecanoyloxy)-2-[7-(5-hydroxypentyl)-2,7-diazaspiro[4.4]nonan-2-yl]propyl] 2-hexyldecanoate

C47H90N2O5 — CID 171548509

IUPAC[3-(2-hexyldecanoyloxy)-2-[7-(5-hydroxypentyl)-2,7-diazaspiro[4.4]nonan-2-yl]propyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCC(COC(=O)C(CCCCCC)CCCCCCCC)N1CCC2(CCN(CCCCCO)C2)C1
InChIInChI=1S/C47H90N2O5/c1-5-9-13-17-19-24-30-42(28-22-15-11-7-3)45(51)53-38-44(49-36-33-47(41-49)32-35-48(40-47)34-26-21-27-37-50)39-54-46(52)43(29-23-16-12-8-4)31-25-20-18-14-10-6-2/h42-44,50H,5-41H2,1-4H3
InChIKeyIMBFGWXPRKAICQ-UHFFFAOYSA-N
MW763.25 g/mol
LogP11.68
Rot. Bonds36

About [3-(2-hexyldecanoyloxy)-2-[7-(5-hydroxypentyl)-2,7-diazaspiro[4.4]nonan-2-yl]propyl] 2-hexyldecanoate

[3-(2-hexyldecanoyloxy)-2-[7-(5-hydroxypentyl)-2,7-diazaspiro[4.4]nonan-2-yl]propyl] 2-hexyldecanoate (PubChem CID 171548509) has the molecular formula C47H90N2O5 and a molecular weight of 763.25 g/mol. Its IUPAC name is [3-(2-hexyldecanoyloxy)-2-[7-(5-hydroxypentyl)-2,7-diazaspiro[4.4]nonan-2-yl]propyl] 2-hexyldecanoate.

Molecular Properties

Compound Name[3-(2-hexyldecanoyloxy)-2-[7-(5-hydroxypentyl)-2,7-diazaspiro[4.4]nonan-2-yl]propyl] 2-hexyldecanoate
PubChem CID171548509
Molecular FormulaC47H90N2O5
Molecular Weight763.25 g/mol
Exact Mass762.68
IUPAC Name[3-(2-hexyldecanoyloxy)-2-[7-(5-hydroxypentyl)-2,7-diazaspiro[4.4]nonan-2-yl]propyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCC(COC(=O)C(CCCCCC)CCCCCCCC)N1CCC2(CCN(CCCCCO)C2)C1
InChIInChI=1S/C47H90N2O5/c1-5-9-13-17-19-24-30-42(28-22-15-11-7-3)45(51)53-38-44(49-36-33-47(41-49)32-35-48(40-47)34-26-21-27-37-50)39-54-46(52)43(29-23-16-12-8-4)31-25-20-18-14-10-6-2/h42-44,50H,5-41H2,1-4H3
InChIKeyIMBFGWXPRKAICQ-UHFFFAOYSA-N
XLogP11.68
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.25
LogP ≤ 511.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(4-hydroxybutyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-methoxypropyl] 2-heptyl-9,9,9-trihydroxynonanoate
CID 171548550
[2-[9-[3-(ethylsulfonylamino)propyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-(2-hexyldecanoyloxy)propyl] 2-hexyldecanoate
CID 171548406
[(2R,3R)-3-(2-heptyldecanoyloxy)-8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-2-yl] 2-heptyldecanoate
CID 171548398
3-[4-(3-cyclopropylpropyl)-1-(4-hydroxybutyl)piperidin-4-yl]propyl 2-hexyldecanoate
CID 170739549
[5-(2-hexyldecanoyloxymethyl)-3,6-dihydroxy-1-(4-hydroxybutyl)azepan-4-yl]methyl 2-hexyldecanoate
CID 171074034
6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate
CID 175667480
9-hydroxynonyl 2-hexyldecanoate
CID 118599831
ethyl 2-(3-hydroxypropyl)octanoate
CID 57193425
hydroxymethyl 2-propyldodecanoate
CID 175526822
2,8-dipentyl-2,8-diazaspiro[4.5]decane;ethane
CID 156829992
1-(2-hexyl-2,7-diazaspiro[3.5]nonan-7-yl)ethanone
CID 155455482
4-[4-[3-(2-hexyldecanoyloxy)propyl]-1-(4-hydroxybutyl)piperidin-3-yl]butyl 2-hexyldecanoate
CID 167523511

Frequently Asked Questions

What is the IUPAC name of [3-(2-hexyldecanoyloxy)-2-[7-(5-hydroxypentyl)-2,7-diazaspiro[4.4]nonan-2-yl]propyl] 2-hexyldecanoate?
The IUPAC name of [3-(2-hexyldecanoyloxy)-2-[7-(5-hydroxypentyl)-2,7-diazaspiro[4.4]nonan-2-yl]propyl] 2-hexyldecanoate (CID 171548509) is [3-(2-hexyldecanoyloxy)-2-[7-(5-hydroxypentyl)-2,7-diazaspiro[4.4]nonan-2-yl]propyl] 2-hexyldecanoate.
What is the SMILES notation for [3-(2-hexyldecanoyloxy)-2-[7-(5-hydroxypentyl)-2,7-diazaspiro[4.4]nonan-2-yl]propyl] 2-hexyldecanoate?
The canonical SMILES for [3-(2-hexyldecanoyloxy)-2-[7-(5-hydroxypentyl)-2,7-diazaspiro[4.4]nonan-2-yl]propyl] 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCC(COC(=O)C(CCCCCC)CCCCCCCC)N1CCC2(CCN(CCCCCO)C2)C1.
What is the InChIKey of [3-(2-hexyldecanoyloxy)-2-[7-(5-hydroxypentyl)-2,7-diazaspiro[4.4]nonan-2-yl]propyl] 2-hexyldecanoate?
The InChIKey is IMBFGWXPRKAICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H90N2O5/c1-5-9-13-17-19-24-30-42(28-22-15-11-7-3)45(51)53-38-44(49-36-33-47(41-49)32-35-48(40-47)34-26-21-27-37-50)39-54-46(52)43(29-23-16-12-8-4)31-25-20-18-14-10-6-2/h42-44,50H,5-41H2,1-4H3.
What are the key properties of [3-(2-hexyldecanoyloxy)-2-[7-(5-hydroxypentyl)-2,7-diazaspiro[4.4]nonan-2-yl]propyl] 2-hexyldecanoate?
[3-(2-hexyldecanoyloxy)-2-[7-(5-hydroxypentyl)-2,7-diazaspiro[4.4]nonan-2-yl]propyl] 2-hexyldecanoate has a molecular weight of 763.25 g/mol, XLogP of 11.68, 36 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hexyldecanoyloxy)-2-[7-(5-hydroxypentyl)-2,7-diazaspiro[4.4]nonan-2-yl]propyl] 2-hexyldecanoate is sourced from PubChem (CID 171548509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).