bis(3-pentyloctyl) 3-[9-(4-phenylmethoxybutyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentanedioate

C51H90N2O5 — CID 171548590

IUPACbis(3-pentyloctyl) 3-[9-(4-phenylmethoxybutyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentanedioate
SMILESCCCCCC(CCCCC)CCOC(=O)CC(CC(=O)OCCC(CCCCC)CCCCC)N1CCC2(CCN(CCCCOCc3ccccc3)CC2)CC1
InChIInChI=1S/C51H90N2O5/c1-5-9-14-22-45(23-15-10-6-2)28-40-57-49(54)42-48(43-50(55)58-41-29-46(24-16-11-7-3)25-17-12-8-4)53-37-32-51(33-38-53)30-35-52(36-31-51)34-20-21-39-56-44-47-26-18-13-19-27-47/h13,18-19,26-27,45-46,48H,5-12,14-17,20-25,28-44H2,1-4H3
InChIKeyUPVNESSEIMSIHQ-UHFFFAOYSA-N
MW811.29 g/mol
LogP12.73
Rot. Bonds34

About bis(3-pentyloctyl) 3-[9-(4-phenylmethoxybutyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentanedioate

bis(3-pentyloctyl) 3-[9-(4-phenylmethoxybutyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentanedioate (PubChem CID 171548590) has the molecular formula C51H90N2O5 and a molecular weight of 811.29 g/mol. Its IUPAC name is bis(3-pentyloctyl) 3-[9-(4-phenylmethoxybutyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentanedioate.

Molecular Properties

Compound Namebis(3-pentyloctyl) 3-[9-(4-phenylmethoxybutyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentanedioate
PubChem CID171548590
Molecular FormulaC51H90N2O5
Molecular Weight811.29 g/mol
Exact Mass810.68
IUPAC Namebis(3-pentyloctyl) 3-[9-(4-phenylmethoxybutyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentanedioate
SMILESCCCCCC(CCCCC)CCOC(=O)CC(CC(=O)OCCC(CCCCC)CCCCC)N1CCC2(CCN(CCCCOCc3ccccc3)CC2)CC1
InChIInChI=1S/C51H90N2O5/c1-5-9-14-22-45(23-15-10-6-2)28-40-57-49(54)42-48(43-50(55)58-41-29-46(24-16-11-7-3)25-17-12-8-4)53-37-32-51(33-38-53)30-35-52(36-31-51)34-20-21-39-56-44-47-26-18-13-19-27-47/h13,18-19,26-27,45-46,48H,5-12,14-17,20-25,28-44H2,1-4H3
InChIKeyUPVNESSEIMSIHQ-UHFFFAOYSA-N
XLogP12.73
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.29
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze bis(3-pentyloctyl) 3-[9-(4-phenylmethoxybutyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentanedioate with MolForge

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Related Compounds

4-O-[[5-[[4-oxo-4-(3-pentyloctoxy)butanoyl]oxymethyl]-3-(4-phenylmethoxybutyl)-3-azabicyclo[3.1.1]heptan-1-yl]methyl] 1-O-(3-pentyloctyl) butanedioate
CID 177137625
2-[1-(4-butoxybutyl)-4-[2-oxo-2-(3-pentyloctoxy)ethyl]piperidin-4-yl]acetic acid
CID 169079693
[2-(hydroxymethyl)-6-phenylmethoxyhexyl] 3-hexylundecanoate
CID 170035324
[2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate
CID 118165534
ethyl 2-hydroxy-6-phenylmethoxyhexanoate
CID 141379360
9-O-[2-methyl-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxybutan-2-yl] 1-O-(3-pentyldecyl) nonanedioate
CID 177206459
[2-(1-hydroxyoctoxymethyl)-6-phenylmethoxyhexyl] octanoate
CID 170035753
1-(6-phenylmethoxyhexyl)piperidine-4-carboxamide
CID 139907384
benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377
benzyl 3-(4-butylpiperazin-1-yl)propanoate
CID 20795375
3-pentyloctyl 2-[2-[4-[3-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxypropyl]-7-pyrrolidin-1-ylheptoxy]ethylsulfanyl]acetate
CID 144641650
1-[4-(3-hexadecoxy-2-phenylmethoxypropoxy)butyl]azepane
CID 70484915

Frequently Asked Questions

What is the IUPAC name of bis(3-pentyloctyl) 3-[9-(4-phenylmethoxybutyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentanedioate?
The IUPAC name of bis(3-pentyloctyl) 3-[9-(4-phenylmethoxybutyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentanedioate (CID 171548590) is bis(3-pentyloctyl) 3-[9-(4-phenylmethoxybutyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentanedioate.
What is the SMILES notation for bis(3-pentyloctyl) 3-[9-(4-phenylmethoxybutyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentanedioate?
The canonical SMILES for bis(3-pentyloctyl) 3-[9-(4-phenylmethoxybutyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentanedioate is CCCCCC(CCCCC)CCOC(=O)CC(CC(=O)OCCC(CCCCC)CCCCC)N1CCC2(CCN(CCCCOCc3ccccc3)CC2)CC1.
What is the InChIKey of bis(3-pentyloctyl) 3-[9-(4-phenylmethoxybutyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentanedioate?
The InChIKey is UPVNESSEIMSIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H90N2O5/c1-5-9-14-22-45(23-15-10-6-2)28-40-57-49(54)42-48(43-50(55)58-41-29-46(24-16-11-7-3)25-17-12-8-4)53-37-32-51(33-38-53)30-35-52(36-31-51)34-20-21-39-56-44-47-26-18-13-19-27-47/h13,18-19,26-27,45-46,48H,5-12,14-17,20-25,28-44H2,1-4H3.
What are the key properties of bis(3-pentyloctyl) 3-[9-(4-phenylmethoxybutyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentanedioate?
bis(3-pentyloctyl) 3-[9-(4-phenylmethoxybutyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentanedioate has a molecular weight of 811.29 g/mol, XLogP of 12.73, 34 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-pentyloctyl) 3-[9-(4-phenylmethoxybutyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentanedioate is sourced from PubChem (CID 171548590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).