7-pentyl-8-[4-(4-phenylpiperidin-1-yl)butoxy]-7-azoniabicyclo[4.3.1]dec-7-ene

C29H47N2O+ — CID 123977355

IUPAC7-pentyl-8-[4-(4-phenylpiperidin-1-yl)butoxy]-7-azoniabicyclo[4.3.1]dec-7-ene
SMILESCCCCC[N+]1=C(OCCCCN2CCC(c3ccccc3)CC2)CC2CCCCC1C2
InChIInChI=1S/C29H47N2O/c1-2-3-9-19-31-28-15-8-7-12-25(23-28)24-29(31)32-22-11-10-18-30-20-16-27(17-21-30)26-13-5-4-6-14-26/h4-6,13-14,25,27-28H,2-3,7-12,15-24H2,1H3/q+1
InChIKeySJBCYQYJQCTBQO-UHFFFAOYSA-N
MW439.71 g/mol
LogP6.62
Rot. Bonds10

About 7-pentyl-8-[4-(4-phenylpiperidin-1-yl)butoxy]-7-azoniabicyclo[4.3.1]dec-7-ene

7-pentyl-8-[4-(4-phenylpiperidin-1-yl)butoxy]-7-azoniabicyclo[4.3.1]dec-7-ene (PubChem CID 123977355) has the molecular formula C29H47N2O+ and a molecular weight of 439.71 g/mol. Its IUPAC name is 7-pentyl-8-[4-(4-phenylpiperidin-1-yl)butoxy]-7-azoniabicyclo[4.3.1]dec-7-ene.

Molecular Properties

Compound Name7-pentyl-8-[4-(4-phenylpiperidin-1-yl)butoxy]-7-azoniabicyclo[4.3.1]dec-7-ene
PubChem CID123977355
Molecular FormulaC29H47N2O+
Molecular Weight439.71 g/mol
Exact Mass439.37
IUPAC Name7-pentyl-8-[4-(4-phenylpiperidin-1-yl)butoxy]-7-azoniabicyclo[4.3.1]dec-7-ene
SMILESCCCCC[N+]1=C(OCCCCN2CCC(c3ccccc3)CC2)CC2CCCCC1C2
InChIInChI=1S/C29H47N2O/c1-2-3-9-19-31-28-15-8-7-12-25(23-28)24-29(31)32-22-11-10-18-30-20-16-27(17-21-30)26-13-5-4-6-14-26/h4-6,13-14,25,27-28H,2-3,7-12,15-24H2,1H3/q+1
InChIKeySJBCYQYJQCTBQO-UHFFFAOYSA-N
XLogP6.62
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.71
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-pentyl-8-[4-(4-phenylpiperidin-1-yl)butoxy]-7-azoniabicyclo[4.3.1]dec-7-ene?
The IUPAC name of 7-pentyl-8-[4-(4-phenylpiperidin-1-yl)butoxy]-7-azoniabicyclo[4.3.1]dec-7-ene (CID 123977355) is 7-pentyl-8-[4-(4-phenylpiperidin-1-yl)butoxy]-7-azoniabicyclo[4.3.1]dec-7-ene.
What is the SMILES notation for 7-pentyl-8-[4-(4-phenylpiperidin-1-yl)butoxy]-7-azoniabicyclo[4.3.1]dec-7-ene?
The canonical SMILES for 7-pentyl-8-[4-(4-phenylpiperidin-1-yl)butoxy]-7-azoniabicyclo[4.3.1]dec-7-ene is CCCCC[N+]1=C(OCCCCN2CCC(c3ccccc3)CC2)CC2CCCCC1C2.
What is the InChIKey of 7-pentyl-8-[4-(4-phenylpiperidin-1-yl)butoxy]-7-azoniabicyclo[4.3.1]dec-7-ene?
The InChIKey is SJBCYQYJQCTBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N2O/c1-2-3-9-19-31-28-15-8-7-12-25(23-28)24-29(31)32-22-11-10-18-30-20-16-27(17-21-30)26-13-5-4-6-14-26/h4-6,13-14,25,27-28H,2-3,7-12,15-24H2,1H3/q+1.
What are the key properties of 7-pentyl-8-[4-(4-phenylpiperidin-1-yl)butoxy]-7-azoniabicyclo[4.3.1]dec-7-ene?
7-pentyl-8-[4-(4-phenylpiperidin-1-yl)butoxy]-7-azoniabicyclo[4.3.1]dec-7-ene has a molecular weight of 439.71 g/mol, XLogP of 6.62, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pentyl-8-[4-(4-phenylpiperidin-1-yl)butoxy]-7-azoniabicyclo[4.3.1]dec-7-ene is sourced from PubChem (CID 123977355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).