bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) decanedioate

C26H44N2O4 — CID 22615900

IUPACbis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) decanedioate
SMILESCN1C2CCC1CC(OC(=O)CCCCCCCCC(=O)OC1CC3CCC(C1)N3C)C2
InChIInChI=1S/C26H44N2O4/c1-27-19-11-12-20(27)16-23(15-19)31-25(29)9-7-5-3-4-6-8-10-26(30)32-24-17-21-13-14-22(18-24)28(21)2/h19-24H,3-18H2,1-2H3
InChIKeySVAISAJCOWSBLM-UHFFFAOYSA-N
MW448.65 g/mol
LogP4.44
Rot. Bonds11

About bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) decanedioate

bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) decanedioate (PubChem CID 22615900) has the molecular formula C26H44N2O4 and a molecular weight of 448.65 g/mol. Its IUPAC name is bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) decanedioate.

Molecular Properties

Compound Namebis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) decanedioate
PubChem CID22615900
Molecular FormulaC26H44N2O4
Molecular Weight448.65 g/mol
Exact Mass448.33
IUPAC Namebis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) decanedioate
SMILESCN1C2CCC1CC(OC(=O)CCCCCCCCC(=O)OC1CC3CCC(C1)N3C)C2
InChIInChI=1S/C26H44N2O4/c1-27-19-11-12-20(27)16-23(15-19)31-25(29)9-7-5-3-4-6-8-10-26(30)32-24-17-21-13-14-22(18-24)28(21)2/h19-24H,3-18H2,1-2H3
InChIKeySVAISAJCOWSBLM-UHFFFAOYSA-N
XLogP4.44
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.65
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(4-methylpiperazin-1-yl)propanoate
CID 899972
[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(diethylamino)propanoate
CID 98116142
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2,2-dimethylpropanoate
CID 78092709
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-2-methylbutanoate
CID 131637782
[(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] octanoate
CID 141021140
[(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] decanoate
CID 141021154
bis(8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) hexanedioate diiodide
CID 70248010
cyclopropyl decanoate
CID 154321154
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) carbonochloridate;hydrochloride
CID 19426705
bis(1,2,2,6,6-pentamethylpiperidin-4-yl) tridecanedioate
CID 162454117
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
cyclobutyl pentadecanoate
CID 46229794

Frequently Asked Questions

What is the IUPAC name of bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) decanedioate?
The IUPAC name of bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) decanedioate (CID 22615900) is bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) decanedioate.
What is the SMILES notation for bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) decanedioate?
The canonical SMILES for bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) decanedioate is CN1C2CCC1CC(OC(=O)CCCCCCCCC(=O)OC1CC3CCC(C1)N3C)C2.
What is the InChIKey of bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) decanedioate?
The InChIKey is SVAISAJCOWSBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N2O4/c1-27-19-11-12-20(27)16-23(15-19)31-25(29)9-7-5-3-4-6-8-10-26(30)32-24-17-21-13-14-22(18-24)28(21)2/h19-24H,3-18H2,1-2H3.
What are the key properties of bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) decanedioate?
bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) decanedioate has a molecular weight of 448.65 g/mol, XLogP of 4.44, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) decanedioate is sourced from PubChem (CID 22615900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).