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

C20H29ClIN — CID 71450530

IUPAC2-(4-chlorophenyl)ethyl-[[(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)CCc3ccc(Cl)cc3)[C@@H]1C2.[I-]
InChIInChI=1S/C20H29ClN.HI/c1-20(2)17-8-7-16(19(20)13-17)14-22(3,4)12-11-15-5-9-18(21)10-6-15;/h5-7,9-10,17,19H,8,11-14H2,1-4H3;1H/q+1;/p-1/t17-,19-;/m0./s1
InChIKeyOQPMHLBMUHYMQS-QQTWVUFVSA-M
MW445.82 g/mol
LogP1.96
Rot. Bonds5

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

2-(4-chlorophenyl)ethyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide (PubChem CID 71450530) has the molecular formula C20H29ClIN and a molecular weight of 445.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)ethyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide.

Molecular Properties

Compound Name2-(4-chlorophenyl)ethyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide
PubChem CID71450530
Molecular FormulaC20H29ClIN
Molecular Weight445.82 g/mol
Exact Mass445.10
IUPAC Name2-(4-chlorophenyl)ethyl-[[(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)CCc3ccc(Cl)cc3)[C@@H]1C2.[I-]
InChIInChI=1S/C20H29ClN.HI/c1-20(2)17-8-7-16(19(20)13-17)14-22(3,4)12-11-15-5-9-18(21)10-6-15;/h5-7,9-10,17,19H,8,11-14H2,1-4H3;1H/q+1;/p-1/t17-,19-;/m0./s1
InChIKeyOQPMHLBMUHYMQS-QQTWVUFVSA-M
XLogP1.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.82
LogP ≤ 51.96
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 2-(4-chlorophenyl)ethyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide?
The IUPAC name of 2-(4-chlorophenyl)ethyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide (CID 71450530) is 2-(4-chlorophenyl)ethyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide.
What is the SMILES notation for 2-(4-chlorophenyl)ethyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide?
The canonical SMILES for 2-(4-chlorophenyl)ethyl-[[(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)CCc3ccc(Cl)cc3)[C@@H]1C2.[I-].
What is the InChIKey of 2-(4-chlorophenyl)ethyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide?
The InChIKey is OQPMHLBMUHYMQS-QQTWVUFVSA-M. The full InChI is InChI=1S/C20H29ClN.HI/c1-20(2)17-8-7-16(19(20)13-17)14-22(3,4)12-11-15-5-9-18(21)10-6-15;/h5-7,9-10,17,19H,8,11-14H2,1-4H3;1H/q+1;/p-1/t17-,19-;/m0./s1.
What are the key properties of 2-(4-chlorophenyl)ethyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide?
2-(4-chlorophenyl)ethyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide has a molecular weight of 445.82 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)ethyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide is sourced from PubChem (CID 71450530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).