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

C25H35ClN2O2 — CID 3033227

IUPAC(S)-[(2S)-5-ethenyl-1-pentyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol chloride
SMILESC=CC1C[N+]2(CCCCC)CCC1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.[Cl-]
InChIInChI=1S/C25H35N2O2.ClH/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;1H/q+1;/p-1/t18?,19?,24-,25-,27?;/m0./s1
InChIKeyRILGWRDUQRNRJM-VEQSLYNSSA-M
MW431.02 g/mol
LogP1.88
Rot. Bonds8

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

(S)-[(2S)-5-ethenyl-1-pentyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol chloride (PubChem CID 3033227) has the molecular formula C25H35ClN2O2 and a molecular weight of 431.02 g/mol. Its IUPAC name is (S)-[(2S)-5-ethenyl-1-pentyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol chloride.

Molecular Properties

Compound Name(S)-[(2S)-5-ethenyl-1-pentyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol chloride
PubChem CID3033227
Molecular FormulaC25H35ClN2O2
Molecular Weight431.02 g/mol
Exact Mass430.24
IUPAC Name(S)-[(2S)-5-ethenyl-1-pentyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol chloride
SMILESC=CC1C[N+]2(CCCCC)CCC1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.[Cl-]
InChIInChI=1S/C25H35N2O2.ClH/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;1H/q+1;/p-1/t18?,19?,24-,25-,27?;/m0./s1
InChIKeyRILGWRDUQRNRJM-VEQSLYNSSA-M
XLogP1.88
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.02
LogP ≤ 51.88
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'}

Analyze (S)-[(2S)-5-ethenyl-1-pentyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-[(1S,2R,4S,5R)-5-ethenyl-1-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol iodide
CID 23622708
(R)-[(1S,2S,4S,5R)-5-ethenyl-1-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 102587089
(S)-[(2S)-5-ethenyl-1-(3-methylbutyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 3033236
(R)-[(1S,2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 10863315
(R)-[(1S,2R,4S,5S)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 124748861
(S)-[5-ethenyl-1-[(3-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 89493465
(R)-[(1S,2S,4S,5R)-5-ethenyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 118906865
(R)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 101457921
(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 101457923
[1-[(4-tert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 123469933
[1-[(2-bromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 4130966
(S)-[(1S,2R,4S,5S)-1-[(2-bromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 124909823

Frequently Asked Questions

What is the IUPAC name of (S)-[(2S)-5-ethenyl-1-pentyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol chloride?
The IUPAC name of (S)-[(2S)-5-ethenyl-1-pentyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol chloride (CID 3033227) is (S)-[(2S)-5-ethenyl-1-pentyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol chloride.
What is the SMILES notation for (S)-[(2S)-5-ethenyl-1-pentyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol chloride?
The canonical SMILES for (S)-[(2S)-5-ethenyl-1-pentyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol chloride is C=CC1C[N+]2(CCCCC)CCC1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.[Cl-].
What is the InChIKey of (S)-[(2S)-5-ethenyl-1-pentyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol chloride?
The InChIKey is RILGWRDUQRNRJM-VEQSLYNSSA-M. The full InChI is InChI=1S/C25H35N2O2.ClH/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;1H/q+1;/p-1/t18?,19?,24-,25-,27?;/m0./s1.
What are the key properties of (S)-[(2S)-5-ethenyl-1-pentyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol chloride?
(S)-[(2S)-5-ethenyl-1-pentyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol chloride has a molecular weight of 431.02 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(2S)-5-ethenyl-1-pentyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol chloride is sourced from PubChem (CID 3033227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).