(1R,4aR,8aR)-2-[(2-chlorophenyl)methyl]-1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol

C26H36ClN2O+ — CID 6586688

IUPAC(1R,4aR,8aR)-2-[(2-chlorophenyl)methyl]-1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
SMILESCCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CC[NH+]2Cc2ccccc2Cl)cc1
InChIInChI=1S/C26H35ClN2O/c1-3-28(4-2)22-14-12-20(13-15-22)25-23-10-7-8-16-26(23,30)17-18-29(25)19-21-9-5-6-11-24(21)27/h5-6,9,11-15,23,25,30H,3-4,7-8,10,16-19H2,1-2H3/p+1/t23-,25+,26-/m1/s1
InChIKeyFHTHNPSINGICMV-DMTNHVFBSA-O
MW428.04 g/mol
LogP4.64
Rot. Bonds6

About (1R,4aR,8aR)-2-[(2-chlorophenyl)methyl]-1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol

(1R,4aR,8aR)-2-[(2-chlorophenyl)methyl]-1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol (PubChem CID 6586688) has the molecular formula C26H36ClN2O+ and a molecular weight of 428.04 g/mol. Its IUPAC name is (1R,4aR,8aR)-2-[(2-chlorophenyl)methyl]-1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol.

Molecular Properties

Compound Name(1R,4aR,8aR)-2-[(2-chlorophenyl)methyl]-1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
PubChem CID6586688
Molecular FormulaC26H36ClN2O+
Molecular Weight428.04 g/mol
Exact Mass427.25
IUPAC Name(1R,4aR,8aR)-2-[(2-chlorophenyl)methyl]-1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
SMILESCCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CC[NH+]2Cc2ccccc2Cl)cc1
InChIInChI=1S/C26H35ClN2O/c1-3-28(4-2)22-14-12-20(13-15-22)25-23-10-7-8-16-26(23,30)17-18-29(25)19-21-9-5-6-11-24(21)27/h5-6,9,11-15,23,25,30H,3-4,7-8,10,16-19H2,1-2H3/p+1/t23-,25+,26-/m1/s1
InChIKeyFHTHNPSINGICMV-DMTNHVFBSA-O
XLogP4.64
TPSA27.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.04
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(1R,4aS,8aS)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 2044040
(1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(2-ethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 7093914
(1R,4aS,8aS)-2-[(2-chlorophenyl)methyl]-1-(2-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 7529793
(1S,4aS,8aS)-2-[(2-chlorophenyl)methyl]-1-[4-(diethylamino)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 7521995
(1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(2,5-dimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 7561356
1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 3978271
(1S,4aS,8aS)-1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 6546679
(1S,4aS,8aR)-2-[(3-fluorophenyl)methyl]-1-(4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 7528476
(1S,4aS,8aS)-1-(2,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 7529549
(1R,4aS,8aR)-1-(2,5-dimethoxyphenyl)-2-[(2-fluorophenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 7561489
2-[(1R,4aS,8aR)-1-(4-fluorophenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetamide
CID 7353199
1-[1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one
CID 5132170

Frequently Asked Questions

What is the IUPAC name of (1R,4aR,8aR)-2-[(2-chlorophenyl)methyl]-1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol?
The IUPAC name of (1R,4aR,8aR)-2-[(2-chlorophenyl)methyl]-1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol (CID 6586688) is (1R,4aR,8aR)-2-[(2-chlorophenyl)methyl]-1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol.
What is the SMILES notation for (1R,4aR,8aR)-2-[(2-chlorophenyl)methyl]-1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol?
The canonical SMILES for (1R,4aR,8aR)-2-[(2-chlorophenyl)methyl]-1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol is CCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CC[NH+]2Cc2ccccc2Cl)cc1.
What is the InChIKey of (1R,4aR,8aR)-2-[(2-chlorophenyl)methyl]-1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol?
The InChIKey is FHTHNPSINGICMV-DMTNHVFBSA-O. The full InChI is InChI=1S/C26H35ClN2O/c1-3-28(4-2)22-14-12-20(13-15-22)25-23-10-7-8-16-26(23,30)17-18-29(25)19-21-9-5-6-11-24(21)27/h5-6,9,11-15,23,25,30H,3-4,7-8,10,16-19H2,1-2H3/p+1/t23-,25+,26-/m1/s1.
What are the key properties of (1R,4aR,8aR)-2-[(2-chlorophenyl)methyl]-1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol?
(1R,4aR,8aR)-2-[(2-chlorophenyl)methyl]-1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol has a molecular weight of 428.04 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,8aR)-2-[(2-chlorophenyl)methyl]-1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol is sourced from PubChem (CID 6586688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).