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

C19H27I2N — CID 71455885

IUPAC[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[(4-iodophenyl)methyl]-dimethylazanium iodide
SMILESCC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(I)cc3)[C@@H]1C2.[I-]
InChIInChI=1S/C19H27IN.HI/c1-19(2)16-8-7-15(18(19)11-16)13-21(3,4)12-14-5-9-17(20)10-6-14;/h5-7,9-10,16,18H,8,11-13H2,1-4H3;1H/q+1;/p-1/t16-,18-;/m0./s1
InChIKeySKVCUVUTMKNPBM-AKXYIILFSA-M
MW523.24 g/mol
LogP1.86
Rot. Bonds4

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

[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[(4-iodophenyl)methyl]-dimethylazanium iodide (PubChem CID 71455885) has the molecular formula C19H27I2N and a molecular weight of 523.24 g/mol. Its IUPAC name is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[(4-iodophenyl)methyl]-dimethylazanium iodide.

Molecular Properties

Compound Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[(4-iodophenyl)methyl]-dimethylazanium iodide
PubChem CID71455885
Molecular FormulaC19H27I2N
Molecular Weight523.24 g/mol
Exact Mass523.02
IUPAC Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[(4-iodophenyl)methyl]-dimethylazanium iodide
SMILESCC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(I)cc3)[C@@H]1C2.[I-]
InChIInChI=1S/C19H27IN.HI/c1-19(2)16-8-7-15(18(19)11-16)13-21(3,4)12-14-5-9-17(20)10-6-14;/h5-7,9-10,16,18H,8,11-13H2,1-4H3;1H/q+1;/p-1/t16-,18-;/m0./s1
InChIKeySKVCUVUTMKNPBM-AKXYIILFSA-M
XLogP1.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.24
LogP ≤ 51.86
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 [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[(4-iodophenyl)methyl]-dimethylazanium iodide?
The IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[(4-iodophenyl)methyl]-dimethylazanium iodide (CID 71455885) is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[(4-iodophenyl)methyl]-dimethylazanium iodide.
What is the SMILES notation for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[(4-iodophenyl)methyl]-dimethylazanium iodide?
The canonical SMILES for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[(4-iodophenyl)methyl]-dimethylazanium iodide is CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(I)cc3)[C@@H]1C2.[I-].
What is the InChIKey of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[(4-iodophenyl)methyl]-dimethylazanium iodide?
The InChIKey is SKVCUVUTMKNPBM-AKXYIILFSA-M. The full InChI is InChI=1S/C19H27IN.HI/c1-19(2)16-8-7-15(18(19)11-16)13-21(3,4)12-14-5-9-17(20)10-6-14;/h5-7,9-10,16,18H,8,11-13H2,1-4H3;1H/q+1;/p-1/t16-,18-;/m0./s1.
What are the key properties of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[(4-iodophenyl)methyl]-dimethylazanium iodide?
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[(4-iodophenyl)methyl]-dimethylazanium iodide has a molecular weight of 523.24 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[(4-iodophenyl)methyl]-dimethylazanium iodide is sourced from PubChem (CID 71455885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).