(1S,5R)-3-(5-methylheptyl)-8-octyl-3,8-diazabicyclo[3.2.1]octane

C22H44N2 — CID 170008963

IUPAC(1S,5R)-3-(5-methylheptyl)-8-octyl-3,8-diazabicyclo[3.2.1]octane
SMILESCCCCCCCCN1[C@@H]2CC[C@H]1CN(CCCCC(C)CC)C2
InChIInChI=1S/C22H44N2/c1-4-6-7-8-9-11-17-24-21-14-15-22(24)19-23(18-21)16-12-10-13-20(3)5-2/h20-22H,4-19H2,1-3H3/t20?,21-,22+
InChIKeySESQGBUKHCQABT-FRIKZZABSA-N
MW336.61 g/mol
LogP5.71
Rot. Bonds13

About (1S,5R)-3-(5-methylheptyl)-8-octyl-3,8-diazabicyclo[3.2.1]octane

(1S,5R)-3-(5-methylheptyl)-8-octyl-3,8-diazabicyclo[3.2.1]octane (PubChem CID 170008963) has the molecular formula C22H44N2 and a molecular weight of 336.61 g/mol. Its IUPAC name is (1S,5R)-3-(5-methylheptyl)-8-octyl-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-3-(5-methylheptyl)-8-octyl-3,8-diazabicyclo[3.2.1]octane
PubChem CID170008963
Molecular FormulaC22H44N2
Molecular Weight336.61 g/mol
Exact Mass336.35
IUPAC Name(1S,5R)-3-(5-methylheptyl)-8-octyl-3,8-diazabicyclo[3.2.1]octane
SMILESCCCCCCCCN1[C@@H]2CC[C@H]1CN(CCCCC(C)CC)C2
InChIInChI=1S/C22H44N2/c1-4-6-7-8-9-11-17-24-21-14-15-22(24)19-23(18-21)16-12-10-13-20(3)5-2/h20-22H,4-19H2,1-3H3/t20?,21-,22+
InChIKeySESQGBUKHCQABT-FRIKZZABSA-N
XLogP5.71
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.61
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R)-3-(5-methylhexyl)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octane
CID 170040117
(1S,5R)-8-(2-hexyloctyl)-3-(5-methylnonyl)-3,8-diazabicyclo[3.2.1]octane
CID 170006831
ethane;(1S,5R)-3-pentyl-8-propyl-3,8-diazabicyclo[3.2.1]octane
CID 167520832
3-heptyl-8-methyl-3,8-diazabicyclo[3.2.1]octane
CID 165145974
(1R,5S)-8-methyl-3-pentyl-3,8-diazabicyclo[3.2.1]octane
CID 156795020
3-methyldodecane
CID 28469
hexane;3-methylnonane
CID 173294071
(3R)-3-methylhexacosane
CID 134824557
(3R)-3-methyloctadecane
CID 98094048
(3R)-3-methyltetracosane
CID 162842417
3,13,19-trimethylheptatriacontane
CID 172565400
3,17-dimethylheptatriacontane
CID 6431061

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(5-methylheptyl)-8-octyl-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-3-(5-methylheptyl)-8-octyl-3,8-diazabicyclo[3.2.1]octane (CID 170008963) is (1S,5R)-3-(5-methylheptyl)-8-octyl-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-3-(5-methylheptyl)-8-octyl-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-3-(5-methylheptyl)-8-octyl-3,8-diazabicyclo[3.2.1]octane is CCCCCCCCN1[C@@H]2CC[C@H]1CN(CCCCC(C)CC)C2.
What is the InChIKey of (1S,5R)-3-(5-methylheptyl)-8-octyl-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is SESQGBUKHCQABT-FRIKZZABSA-N. The full InChI is InChI=1S/C22H44N2/c1-4-6-7-8-9-11-17-24-21-14-15-22(24)19-23(18-21)16-12-10-13-20(3)5-2/h20-22H,4-19H2,1-3H3/t20?,21-,22+.
What are the key properties of (1S,5R)-3-(5-methylheptyl)-8-octyl-3,8-diazabicyclo[3.2.1]octane?
(1S,5R)-3-(5-methylheptyl)-8-octyl-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 336.61 g/mol, XLogP of 5.71, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(5-methylheptyl)-8-octyl-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 170008963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).