(5-ethenyl-1-pentyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol

C25H35N2O2+ — CID 53461595

IUPAC(5-ethenyl-1-pentyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol
SMILESC=CC1C[N+]2(CCCCC)CCC1CC2C(O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C25H35N2O2/c1-4-6-7-13-27-14-11-19(18(5-2)17-27)15-24(27)25(28)21-10-12-26-23-9-8-20(29-3)16-22(21)23/h5,8-10,12,16,18-19,24-25,28H,2,4,6-7,11,13-15,17H2,1,3H3/q+1
InChIKeyJCIKIZNYLMKPSL-UHFFFAOYSA-N
MW395.57 g/mol
LogP4.88
Rot. Bonds8

About (5-ethenyl-1-pentyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol

(5-ethenyl-1-pentyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol (PubChem CID 53461595) has the molecular formula C25H35N2O2+ and a molecular weight of 395.57 g/mol. Its IUPAC name is (5-ethenyl-1-pentyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol.

Molecular Properties

Compound Name(5-ethenyl-1-pentyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol
PubChem CID53461595
Molecular FormulaC25H35N2O2+
Molecular Weight395.57 g/mol
Exact Mass395.27
IUPAC Name(5-ethenyl-1-pentyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol
SMILESC=CC1C[N+]2(CCCCC)CCC1CC2C(O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C25H35N2O2/c1-4-6-7-13-27-14-11-19(18(5-2)17-27)15-24(27)25(28)21-10-12-26-23-9-8-20(29-3)16-22(21)23/h5,8-10,12,16,18-19,24-25,28H,2,4,6-7,11,13-15,17H2,1,3H3/q+1
InChIKeyJCIKIZNYLMKPSL-UHFFFAOYSA-N
XLogP4.88
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-ethenyl-1-pentyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol?
The IUPAC name of (5-ethenyl-1-pentyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol (CID 53461595) is (5-ethenyl-1-pentyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol.
What is the SMILES notation for (5-ethenyl-1-pentyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol?
The canonical SMILES for (5-ethenyl-1-pentyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol is C=CC1C[N+]2(CCCCC)CCC1CC2C(O)c1ccnc2ccc(OC)cc12.
What is the InChIKey of (5-ethenyl-1-pentyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol?
The InChIKey is JCIKIZNYLMKPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N2O2/c1-4-6-7-13-27-14-11-19(18(5-2)17-27)15-24(27)25(28)21-10-12-26-23-9-8-20(29-3)16-22(21)23/h5,8-10,12,16,18-19,24-25,28H,2,4,6-7,11,13-15,17H2,1,3H3/q+1.
What are the key properties of (5-ethenyl-1-pentyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol?
(5-ethenyl-1-pentyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol has a molecular weight of 395.57 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethenyl-1-pentyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol is sourced from PubChem (CID 53461595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).