(1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniatricyclo[5.2.1.04,10]decane

C36H37F3NO+ — CID 53341729

IUPAC(1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniatricyclo[5.2.1.04,10]decane
SMILESC[C@@H]1C[N@@+]2(Cc3ccc(C(F)(F)F)cc3)C[C@](OCc3ccccc3)(c3cccc4ccccc34)[C@H]3CC[C@@H]1[C@]32C
InChIInChI=1S/C36H37F3NO/c1-25-21-40(22-26-15-17-29(18-16-26)36(37,38)39)24-35(33-20-19-31(25)34(33,40)2,41-23-27-9-4-3-5-10-27)32-14-8-12-28-11-6-7-13-30(28)32/h3-18,25,31,33H,19-24H2,1-2H3/q+1/t25-,31+,33+,34-,35+,40-/m1/s1
InChIKeyLCMIZZUSSPHXOZ-RLIYKSQXSA-N
MW556.69 g/mol
LogP8.74
Rot. Bonds6

About (1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniatricyclo[5.2.1.04,10]decane

(1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniatricyclo[5.2.1.04,10]decane (PubChem CID 53341729) has the molecular formula C36H37F3NO+ and a molecular weight of 556.69 g/mol. Its IUPAC name is (1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniatricyclo[5.2.1.04,10]decane.

Molecular Properties

Compound Name(1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniatricyclo[5.2.1.04,10]decane
PubChem CID53341729
Molecular FormulaC36H37F3NO+
Molecular Weight556.69 g/mol
Exact Mass556.28
IUPAC Name(1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniatricyclo[5.2.1.04,10]decane
SMILESC[C@@H]1C[N@@+]2(Cc3ccc(C(F)(F)F)cc3)C[C@](OCc3ccccc3)(c3cccc4ccccc34)[C@H]3CC[C@@H]1[C@]32C
InChIInChI=1S/C36H37F3NO/c1-25-21-40(22-26-15-17-29(18-16-26)36(37,38)39)24-35(33-20-19-31(25)34(33,40)2,41-23-27-9-4-3-5-10-27)32-14-8-12-28-11-6-7-13-30(28)32/h3-18,25,31,33H,19-24H2,1-2H3/q+1/t25-,31+,33+,34-,35+,40-/m1/s1
InChIKeyLCMIZZUSSPHXOZ-RLIYKSQXSA-N
XLogP8.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.69
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniatricyclo[5.2.1.04,10]decane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniatricyclo[5.2.1.04,10]decane?
The IUPAC name of (1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniatricyclo[5.2.1.04,10]decane (CID 53341729) is (1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniatricyclo[5.2.1.04,10]decane.
What is the SMILES notation for (1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniatricyclo[5.2.1.04,10]decane?
The canonical SMILES for (1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniatricyclo[5.2.1.04,10]decane is C[C@@H]1C[N@@+]2(Cc3ccc(C(F)(F)F)cc3)C[C@](OCc3ccccc3)(c3cccc4ccccc34)[C@H]3CC[C@@H]1[C@]32C.
What is the InChIKey of (1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniatricyclo[5.2.1.04,10]decane?
The InChIKey is LCMIZZUSSPHXOZ-RLIYKSQXSA-N. The full InChI is InChI=1S/C36H37F3NO/c1-25-21-40(22-26-15-17-29(18-16-26)36(37,38)39)24-35(33-20-19-31(25)34(33,40)2,41-23-27-9-4-3-5-10-27)32-14-8-12-28-11-6-7-13-30(28)32/h3-18,25,31,33H,19-24H2,1-2H3/q+1/t25-,31+,33+,34-,35+,40-/m1/s1.
What are the key properties of (1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniatricyclo[5.2.1.04,10]decane?
(1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniatricyclo[5.2.1.04,10]decane has a molecular weight of 556.69 g/mol, XLogP of 8.74, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniatricyclo[5.2.1.04,10]decane is sourced from PubChem (CID 53341729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).