[2-[9-[3-(ethylsulfonylamino)propyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-(2-hexyldecanoyloxy)propyl] 2-hexyldecanoate

C49H95N3O6S — CID 171548406

IUPAC[2-[9-[3-(ethylsulfonylamino)propyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-(2-hexyldecanoyloxy)propyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCC(COC(=O)C(CCCCCC)CCCCCCCC)N1CCC2(CCN(CCCNS(=O)(=O)CC)CC2)CC1
InChIInChI=1S/C49H95N3O6S/c1-6-11-15-19-21-25-30-44(28-23-17-13-8-3)47(53)57-42-46(43-58-48(54)45(29-24-18-14-9-4)31-26-22-20-16-12-7-2)52-40-34-49(35-41-52)32-38-51(39-33-49)37-27-36-50-59(55,56)10-5/h44-46,50H,6-43H2,1-5H3
InChIKeyKDEYNSWGEBGUAU-UHFFFAOYSA-N
MW854.38 g/mol
LogP11.62
Rot. Bonds37

About [2-[9-[3-(ethylsulfonylamino)propyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-(2-hexyldecanoyloxy)propyl] 2-hexyldecanoate

[2-[9-[3-(ethylsulfonylamino)propyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-(2-hexyldecanoyloxy)propyl] 2-hexyldecanoate (PubChem CID 171548406) has the molecular formula C49H95N3O6S and a molecular weight of 854.38 g/mol. Its IUPAC name is [2-[9-[3-(ethylsulfonylamino)propyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-(2-hexyldecanoyloxy)propyl] 2-hexyldecanoate.

Molecular Properties

Compound Name[2-[9-[3-(ethylsulfonylamino)propyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-(2-hexyldecanoyloxy)propyl] 2-hexyldecanoate
PubChem CID171548406
Molecular FormulaC49H95N3O6S
Molecular Weight854.38 g/mol
Exact Mass853.69
IUPAC Name[2-[9-[3-(ethylsulfonylamino)propyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-(2-hexyldecanoyloxy)propyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCC(COC(=O)C(CCCCCC)CCCCCCCC)N1CCC2(CCN(CCCNS(=O)(=O)CC)CC2)CC1
InChIInChI=1S/C49H95N3O6S/c1-6-11-15-19-21-25-30-44(28-23-17-13-8-3)47(53)57-42-46(43-58-48(54)45(29-24-18-14-9-4)31-26-22-20-16-12-7-2)52-40-34-49(35-41-52)32-38-51(39-33-49)37-27-36-50-59(55,56)10-5/h44-46,50H,6-43H2,1-5H3
InChIKeyKDEYNSWGEBGUAU-UHFFFAOYSA-N
XLogP11.62
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.38
LogP ≤ 511.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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[2-[2-(4-hydroxybutyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-methoxypropyl] 2-heptyl-9,9,9-trihydroxynonanoate
CID 171548550
6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate
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CID 171548425
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CID 171548398
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CID 176968824
6-(4-dodecan-6-ylpiperazin-1-yl)hexyl nonyl hydrogen phosphate
CID 176554769
[2-(2-hexyldecanoyloxymethyl)-3-[6-(3-hydroxyazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate
CID 170917354
2-decylhexadecyl 2-decyloctadecanoate
CID 139900333
ethyl 2-hexyloctanoate
CID 18373010
ethyl 2-dodecyltetradecanoate
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3-[4-(3-cyclopropylpropyl)-1-(4-hydroxybutyl)piperidin-4-yl]propyl 2-hexyldecanoate
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Frequently Asked Questions

What is the IUPAC name of [2-[9-[3-(ethylsulfonylamino)propyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-(2-hexyldecanoyloxy)propyl] 2-hexyldecanoate?
The IUPAC name of [2-[9-[3-(ethylsulfonylamino)propyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-(2-hexyldecanoyloxy)propyl] 2-hexyldecanoate (CID 171548406) is [2-[9-[3-(ethylsulfonylamino)propyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-(2-hexyldecanoyloxy)propyl] 2-hexyldecanoate.
What is the SMILES notation for [2-[9-[3-(ethylsulfonylamino)propyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-(2-hexyldecanoyloxy)propyl] 2-hexyldecanoate?
The canonical SMILES for [2-[9-[3-(ethylsulfonylamino)propyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-(2-hexyldecanoyloxy)propyl] 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCC(COC(=O)C(CCCCCC)CCCCCCCC)N1CCC2(CCN(CCCNS(=O)(=O)CC)CC2)CC1.
What is the InChIKey of [2-[9-[3-(ethylsulfonylamino)propyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-(2-hexyldecanoyloxy)propyl] 2-hexyldecanoate?
The InChIKey is KDEYNSWGEBGUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H95N3O6S/c1-6-11-15-19-21-25-30-44(28-23-17-13-8-3)47(53)57-42-46(43-58-48(54)45(29-24-18-14-9-4)31-26-22-20-16-12-7-2)52-40-34-49(35-41-52)32-38-51(39-33-49)37-27-36-50-59(55,56)10-5/h44-46,50H,6-43H2,1-5H3.
What are the key properties of [2-[9-[3-(ethylsulfonylamino)propyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-(2-hexyldecanoyloxy)propyl] 2-hexyldecanoate?
[2-[9-[3-(ethylsulfonylamino)propyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-(2-hexyldecanoyloxy)propyl] 2-hexyldecanoate has a molecular weight of 854.38 g/mol, XLogP of 11.62, 37 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[9-[3-(ethylsulfonylamino)propyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-(2-hexyldecanoyloxy)propyl] 2-hexyldecanoate is sourced from PubChem (CID 171548406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).