4-[[(1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decan-1-yl]methyl]benzonitrile bromide

C36H37BrN2O — CID 53341730

IUPAC4-[[(1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decan-1-yl]methyl]benzonitrile bromide
SMILESC[C@@H]1C[N@@+]2(Cc3ccc(C#N)cc3)C[C@](OCc3ccccc3)(c3cccc4ccccc34)[C@H]3CC[C@@H]1[C@]32C.[Br-]
InChIInChI=1S/C36H37N2O.BrH/c1-26-22-38(23-28-17-15-27(21-37)16-18-28)25-36(34-20-19-32(26)35(34,38)2,39-24-29-9-4-3-5-10-29)33-14-8-12-30-11-6-7-13-31(30)33;/h3-18,26,32,34H,19-20,22-25H2,1-2H3;1H/q+1;/p-1/t26-,32+,34+,35-,36+,38-;/m1./s1
InChIKeyXBLBGFYRCXHBJF-GTFVDNBYSA-M
MW593.61 g/mol
LogP4.59
Rot. Bonds6

About 4-[[(1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decan-1-yl]methyl]benzonitrile bromide

4-[[(1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decan-1-yl]methyl]benzonitrile bromide (PubChem CID 53341730) has the molecular formula C36H37BrN2O and a molecular weight of 593.61 g/mol. Its IUPAC name is 4-[[(1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decan-1-yl]methyl]benzonitrile bromide.

Molecular Properties

Compound Name4-[[(1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decan-1-yl]methyl]benzonitrile bromide
PubChem CID53341730
Molecular FormulaC36H37BrN2O
Molecular Weight593.61 g/mol
Exact Mass592.21
IUPAC Name4-[[(1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decan-1-yl]methyl]benzonitrile bromide
SMILESC[C@@H]1C[N@@+]2(Cc3ccc(C#N)cc3)C[C@](OCc3ccccc3)(c3cccc4ccccc34)[C@H]3CC[C@@H]1[C@]32C.[Br-]
InChIInChI=1S/C36H37N2O.BrH/c1-26-22-38(23-28-17-15-27(21-37)16-18-28)25-36(34-20-19-32(26)35(34,38)2,39-24-29-9-4-3-5-10-29)33-14-8-12-30-11-6-7-13-31(30)33;/h3-18,26,32,34H,19-20,22-25H2,1-2H3;1H/q+1;/p-1/t26-,32+,34+,35-,36+,38-;/m1./s1
InChIKeyXBLBGFYRCXHBJF-GTFVDNBYSA-M
XLogP4.59
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.61
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decan-1-yl]methyl]benzonitrile bromide?
The IUPAC name of 4-[[(1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decan-1-yl]methyl]benzonitrile bromide (CID 53341730) is 4-[[(1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decan-1-yl]methyl]benzonitrile bromide.
What is the SMILES notation for 4-[[(1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decan-1-yl]methyl]benzonitrile bromide?
The canonical SMILES for 4-[[(1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decan-1-yl]methyl]benzonitrile bromide is C[C@@H]1C[N@@+]2(Cc3ccc(C#N)cc3)C[C@](OCc3ccccc3)(c3cccc4ccccc34)[C@H]3CC[C@@H]1[C@]32C.[Br-].
What is the InChIKey of 4-[[(1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decan-1-yl]methyl]benzonitrile bromide?
The InChIKey is XBLBGFYRCXHBJF-GTFVDNBYSA-M. The full InChI is InChI=1S/C36H37N2O.BrH/c1-26-22-38(23-28-17-15-27(21-37)16-18-28)25-36(34-20-19-32(26)35(34,38)2,39-24-29-9-4-3-5-10-29)33-14-8-12-30-11-6-7-13-31(30)33;/h3-18,26,32,34H,19-20,22-25H2,1-2H3;1H/q+1;/p-1/t26-,32+,34+,35-,36+,38-;/m1./s1.
What are the key properties of 4-[[(1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decan-1-yl]methyl]benzonitrile bromide?
4-[[(1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decan-1-yl]methyl]benzonitrile bromide has a molecular weight of 593.61 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decan-1-yl]methyl]benzonitrile bromide is sourced from PubChem (CID 53341730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).