7-(5-methylhexyl)-2-(4-methylpentoxy)-7-azaspiro[3.5]nonane

C21H41NO — CID 167418222

IUPAC7-(5-methylhexyl)-2-(4-methylpentoxy)-7-azaspiro[3.5]nonane
SMILESCC(C)CCCCN1CCC2(CC1)CC(OCCCC(C)C)C2
InChIInChI=1S/C21H41NO/c1-18(2)8-5-6-12-22-13-10-21(11-14-22)16-20(17-21)23-15-7-9-19(3)4/h18-20H,5-17H2,1-4H3
InChIKeyDBPQPIZKQZRITO-UHFFFAOYSA-N
MW323.56 g/mol
LogP5.51
Rot. Bonds10

About 7-(5-methylhexyl)-2-(4-methylpentoxy)-7-azaspiro[3.5]nonane

7-(5-methylhexyl)-2-(4-methylpentoxy)-7-azaspiro[3.5]nonane (PubChem CID 167418222) has the molecular formula C21H41NO and a molecular weight of 323.56 g/mol. Its IUPAC name is 7-(5-methylhexyl)-2-(4-methylpentoxy)-7-azaspiro[3.5]nonane.

Molecular Properties

Compound Name7-(5-methylhexyl)-2-(4-methylpentoxy)-7-azaspiro[3.5]nonane
PubChem CID167418222
Molecular FormulaC21H41NO
Molecular Weight323.56 g/mol
Exact Mass323.32
IUPAC Name7-(5-methylhexyl)-2-(4-methylpentoxy)-7-azaspiro[3.5]nonane
SMILESCC(C)CCCCN1CCC2(CC1)CC(OCCCC(C)C)C2
InChIInChI=1S/C21H41NO/c1-18(2)8-5-6-12-22-13-10-21(11-14-22)16-20(17-21)23-15-7-9-19(3)4/h18-20H,5-17H2,1-4H3
InChIKeyDBPQPIZKQZRITO-UHFFFAOYSA-N
XLogP5.51
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.56
LogP ≤ 55.51
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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Frequently Asked Questions

What is the IUPAC name of 7-(5-methylhexyl)-2-(4-methylpentoxy)-7-azaspiro[3.5]nonane?
The IUPAC name of 7-(5-methylhexyl)-2-(4-methylpentoxy)-7-azaspiro[3.5]nonane (CID 167418222) is 7-(5-methylhexyl)-2-(4-methylpentoxy)-7-azaspiro[3.5]nonane.
What is the SMILES notation for 7-(5-methylhexyl)-2-(4-methylpentoxy)-7-azaspiro[3.5]nonane?
The canonical SMILES for 7-(5-methylhexyl)-2-(4-methylpentoxy)-7-azaspiro[3.5]nonane is CC(C)CCCCN1CCC2(CC1)CC(OCCCC(C)C)C2.
What is the InChIKey of 7-(5-methylhexyl)-2-(4-methylpentoxy)-7-azaspiro[3.5]nonane?
The InChIKey is DBPQPIZKQZRITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO/c1-18(2)8-5-6-12-22-13-10-21(11-14-22)16-20(17-21)23-15-7-9-19(3)4/h18-20H,5-17H2,1-4H3.
What are the key properties of 7-(5-methylhexyl)-2-(4-methylpentoxy)-7-azaspiro[3.5]nonane?
7-(5-methylhexyl)-2-(4-methylpentoxy)-7-azaspiro[3.5]nonane has a molecular weight of 323.56 g/mol, XLogP of 5.51, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-methylhexyl)-2-(4-methylpentoxy)-7-azaspiro[3.5]nonane is sourced from PubChem (CID 167418222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).