(1R,3R,4S,7S,8S,10R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(4-methoxyphenyl)methyl]-8,10-dimethyl-3-phenyl-1-azoniatricyclo[5.2.1.04,10]decane bromide

C34H36BrF6NO2 — CID 53344154

IUPAC(1R,3R,4S,7S,8S,10R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(4-methoxyphenyl)methyl]-8,10-dimethyl-3-phenyl-1-azoniatricyclo[5.2.1.04,10]decane bromide
SMILESCOc1ccc(C[N@@+]23C[C@@H](C)[C@@H]4CC[C@@H]([C@@]42C)[C@@](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C3)cc1.[Br-]
InChIInChI=1S/C34H36F6NO2.BrH/c1-22-18-41(19-23-9-11-28(42-3)12-10-23)21-32(25-7-5-4-6-8-25,30-14-13-29(22)31(30,41)2)43-20-24-15-26(33(35,36)37)17-27(16-24)34(38,39)40;/h4-12,15-17,22,29-30H,13-14,18-21H2,1-3H3;1H/q+1;/p-1/t22-,29+,30+,31-,32+,41-;/m1./s1
InChIKeyGJIBADQOJCDZPO-OBGIBVNXSA-M
MW684.56 g/mol
LogP5.61
Rot. Bonds7

About (1R,3R,4S,7S,8S,10R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(4-methoxyphenyl)methyl]-8,10-dimethyl-3-phenyl-1-azoniatricyclo[5.2.1.04,10]decane bromide

(1R,3R,4S,7S,8S,10R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(4-methoxyphenyl)methyl]-8,10-dimethyl-3-phenyl-1-azoniatricyclo[5.2.1.04,10]decane bromide (PubChem CID 53344154) has the molecular formula C34H36BrF6NO2 and a molecular weight of 684.56 g/mol. Its IUPAC name is (1R,3R,4S,7S,8S,10R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(4-methoxyphenyl)methyl]-8,10-dimethyl-3-phenyl-1-azoniatricyclo[5.2.1.04,10]decane bromide.

Molecular Properties

Compound Name(1R,3R,4S,7S,8S,10R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(4-methoxyphenyl)methyl]-8,10-dimethyl-3-phenyl-1-azoniatricyclo[5.2.1.04,10]decane bromide
PubChem CID53344154
Molecular FormulaC34H36BrF6NO2
Molecular Weight684.56 g/mol
Exact Mass683.18
IUPAC Name(1R,3R,4S,7S,8S,10R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(4-methoxyphenyl)methyl]-8,10-dimethyl-3-phenyl-1-azoniatricyclo[5.2.1.04,10]decane bromide
SMILESCOc1ccc(C[N@@+]23C[C@@H](C)[C@@H]4CC[C@@H]([C@@]42C)[C@@](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C3)cc1.[Br-]
InChIInChI=1S/C34H36F6NO2.BrH/c1-22-18-41(19-23-9-11-28(42-3)12-10-23)21-32(25-7-5-4-6-8-25,30-14-13-29(22)31(30,41)2)43-20-24-15-26(33(35,36)37)17-27(16-24)34(38,39)40;/h4-12,15-17,22,29-30H,13-14,18-21H2,1-3H3;1H/q+1;/p-1/t22-,29+,30+,31-,32+,41-;/m1./s1
InChIKeyGJIBADQOJCDZPO-OBGIBVNXSA-M
XLogP5.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.56
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3R,4S,7S,8S,10R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(4-methoxyphenyl)methyl]-8,10-dimethyl-3-phenyl-1-azoniatricyclo[5.2.1.04,10]decane bromide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,7S,8S,10R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(4-methoxyphenyl)methyl]-8,10-dimethyl-3-phenyl-1-azoniatricyclo[5.2.1.04,10]decane bromide?
The IUPAC name of (1R,3R,4S,7S,8S,10R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(4-methoxyphenyl)methyl]-8,10-dimethyl-3-phenyl-1-azoniatricyclo[5.2.1.04,10]decane bromide (CID 53344154) is (1R,3R,4S,7S,8S,10R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(4-methoxyphenyl)methyl]-8,10-dimethyl-3-phenyl-1-azoniatricyclo[5.2.1.04,10]decane bromide.
What is the SMILES notation for (1R,3R,4S,7S,8S,10R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(4-methoxyphenyl)methyl]-8,10-dimethyl-3-phenyl-1-azoniatricyclo[5.2.1.04,10]decane bromide?
The canonical SMILES for (1R,3R,4S,7S,8S,10R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(4-methoxyphenyl)methyl]-8,10-dimethyl-3-phenyl-1-azoniatricyclo[5.2.1.04,10]decane bromide is COc1ccc(C[N@@+]23C[C@@H](C)[C@@H]4CC[C@@H]([C@@]42C)[C@@](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C3)cc1.[Br-].
What is the InChIKey of (1R,3R,4S,7S,8S,10R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(4-methoxyphenyl)methyl]-8,10-dimethyl-3-phenyl-1-azoniatricyclo[5.2.1.04,10]decane bromide?
The InChIKey is GJIBADQOJCDZPO-OBGIBVNXSA-M. The full InChI is InChI=1S/C34H36F6NO2.BrH/c1-22-18-41(19-23-9-11-28(42-3)12-10-23)21-32(25-7-5-4-6-8-25,30-14-13-29(22)31(30,41)2)43-20-24-15-26(33(35,36)37)17-27(16-24)34(38,39)40;/h4-12,15-17,22,29-30H,13-14,18-21H2,1-3H3;1H/q+1;/p-1/t22-,29+,30+,31-,32+,41-;/m1./s1.
What are the key properties of (1R,3R,4S,7S,8S,10R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(4-methoxyphenyl)methyl]-8,10-dimethyl-3-phenyl-1-azoniatricyclo[5.2.1.04,10]decane bromide?
(1R,3R,4S,7S,8S,10R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(4-methoxyphenyl)methyl]-8,10-dimethyl-3-phenyl-1-azoniatricyclo[5.2.1.04,10]decane bromide has a molecular weight of 684.56 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,7S,8S,10R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(4-methoxyphenyl)methyl]-8,10-dimethyl-3-phenyl-1-azoniatricyclo[5.2.1.04,10]decane bromide is sourced from PubChem (CID 53344154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).