(1S,5R)-3-(5-methylhexyl)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octane

C22H44N2 — CID 170040117

IUPAC(1S,5R)-3-(5-methylhexyl)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octane
SMILESCCCCCCC(C)CN1[C@@H]2CC[C@H]1CN(CCCCC(C)C)C2
InChIInChI=1S/C22H44N2/c1-5-6-7-8-12-20(4)16-24-21-13-14-22(24)18-23(17-21)15-10-9-11-19(2)3/h19-22H,5-18H2,1-4H3/t20?,21-,22+
InChIKeyCMWPXNFVEVDPLO-FRIKZZABSA-N
MW336.61 g/mol
LogP5.57
Rot. Bonds12

About (1S,5R)-3-(5-methylhexyl)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octane

(1S,5R)-3-(5-methylhexyl)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octane (PubChem CID 170040117) has the molecular formula C22H44N2 and a molecular weight of 336.61 g/mol. Its IUPAC name is (1S,5R)-3-(5-methylhexyl)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-3-(5-methylhexyl)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octane
PubChem CID170040117
Molecular FormulaC22H44N2
Molecular Weight336.61 g/mol
Exact Mass336.35
IUPAC Name(1S,5R)-3-(5-methylhexyl)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octane
SMILESCCCCCCC(C)CN1[C@@H]2CC[C@H]1CN(CCCCC(C)C)C2
InChIInChI=1S/C22H44N2/c1-5-6-7-8-12-20(4)16-24-21-13-14-22(24)18-23(17-21)15-10-9-11-19(2)3/h19-22H,5-18H2,1-4H3/t20?,21-,22+
InChIKeyCMWPXNFVEVDPLO-FRIKZZABSA-N
XLogP5.57
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.61
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,5R)-3-(5-methylhexyl)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octane with MolForge

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Related Compounds

(1S,5R)-3-(5-methylheptyl)-8-octyl-3,8-diazabicyclo[3.2.1]octane
CID 170008963
(1S,5R)-8-(2-hexyloctyl)-3-(5-methylnonyl)-3,8-diazabicyclo[3.2.1]octane
CID 170006831
5-methyl-1-[(1S,5R)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one
CID 166800540
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
(1S,5R)-8-(2-methylpropyl)-3-propyl-3,8-diazabicyclo[3.2.1]octane
CID 156558140
ethane;(1S,5R)-3-pentyl-8-propyl-3,8-diazabicyclo[3.2.1]octane
CID 167520832
8-(3-methylbutyl)-3-propyl-3,8-diazabicyclo[3.2.1]octane
CID 166801027
1-[(1S,5R)-3-(5-methylhexyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
CID 155402146
2,44-dimethyltripentacontane
CID 123367078
2,10,16-trimethyloctacosane
CID 91748811
2,8-dimethylhexacosane
CID 91748840

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(5-methylhexyl)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-3-(5-methylhexyl)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octane (CID 170040117) is (1S,5R)-3-(5-methylhexyl)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-3-(5-methylhexyl)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-3-(5-methylhexyl)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octane is CCCCCCC(C)CN1[C@@H]2CC[C@H]1CN(CCCCC(C)C)C2.
What is the InChIKey of (1S,5R)-3-(5-methylhexyl)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is CMWPXNFVEVDPLO-FRIKZZABSA-N. The full InChI is InChI=1S/C22H44N2/c1-5-6-7-8-12-20(4)16-24-21-13-14-22(24)18-23(17-21)15-10-9-11-19(2)3/h19-22H,5-18H2,1-4H3/t20?,21-,22+.
What are the key properties of (1S,5R)-3-(5-methylhexyl)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octane?
(1S,5R)-3-(5-methylhexyl)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 336.61 g/mol, XLogP of 5.57, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(5-methylhexyl)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 170040117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).