[4-(4-chlorophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide

C25H31ClIN — CID 71459523

IUPAC[4-(4-chlorophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide
SMILESCC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H]1C2.[I-]
InChIInChI=1S/C25H31ClN.HI/c1-25(2)22-12-9-21(24(25)15-22)17-27(3,4)16-18-5-7-19(8-6-18)20-10-13-23(26)14-11-20;/h5-11,13-14,22,24H,12,15-17H2,1-4H3;1H/q+1;/p-1/t22-,24-;/m0./s1
InChIKeyPHDHKGLNVSRJCS-XYOGLKKJSA-M
MW507.89 g/mol
LogP3.58
Rot. Bonds5

About [4-(4-chlorophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide

[4-(4-chlorophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide (PubChem CID 71459523) has the molecular formula C25H31ClIN and a molecular weight of 507.89 g/mol. Its IUPAC name is [4-(4-chlorophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide.

Molecular Properties

Compound Name[4-(4-chlorophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide
PubChem CID71459523
Molecular FormulaC25H31ClIN
Molecular Weight507.89 g/mol
Exact Mass507.12
IUPAC Name[4-(4-chlorophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide
SMILESCC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H]1C2.[I-]
InChIInChI=1S/C25H31ClN.HI/c1-25(2)22-12-9-21(24(25)15-22)17-27(3,4)16-18-5-7-19(8-6-18)20-10-13-23(26)14-11-20;/h5-11,13-14,22,24H,12,15-17H2,1-4H3;1H/q+1;/p-1/t22-,24-;/m0./s1
InChIKeyPHDHKGLNVSRJCS-XYOGLKKJSA-M
XLogP3.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.89
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide?
The IUPAC name of [4-(4-chlorophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide (CID 71459523) is [4-(4-chlorophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide.
What is the SMILES notation for [4-(4-chlorophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide?
The canonical SMILES for [4-(4-chlorophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide is CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H]1C2.[I-].
What is the InChIKey of [4-(4-chlorophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide?
The InChIKey is PHDHKGLNVSRJCS-XYOGLKKJSA-M. The full InChI is InChI=1S/C25H31ClN.HI/c1-25(2)22-12-9-21(24(25)15-22)17-27(3,4)16-18-5-7-19(8-6-18)20-10-13-23(26)14-11-20;/h5-11,13-14,22,24H,12,15-17H2,1-4H3;1H/q+1;/p-1/t22-,24-;/m0./s1.
What are the key properties of [4-(4-chlorophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide?
[4-(4-chlorophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide has a molecular weight of 507.89 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide is sourced from PubChem (CID 71459523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).