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

C25H33I2N — CID 71455656

IUPAC[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide
SMILESCC1(C)[C@H]2CC[C@@H](C[N+](C)(C)Cc3ccc(-c4ccccc4I)cc3)[C@@H]1C2.[I-]
InChIInChI=1S/C25H33IN.HI/c1-25(2)21-14-13-20(23(25)15-21)17-27(3,4)16-18-9-11-19(12-10-18)22-7-5-6-8-24(22)26;/h5-12,20-21,23H,13-17H2,1-4H3;1H/q+1;/p-1/t20-,21-,23-;/m0./s1
InChIKeyKRGSSJJNXFNLAJ-XCZLHMEYSA-M
MW601.35 g/mol
LogP3.61
Rot. Bonds5

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

[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide (PubChem CID 71455656) has the molecular formula C25H33I2N and a molecular weight of 601.35 g/mol. Its IUPAC name is [(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide.

Molecular Properties

Compound Name[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide
PubChem CID71455656
Molecular FormulaC25H33I2N
Molecular Weight601.35 g/mol
Exact Mass601.07
IUPAC Name[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide
SMILESCC1(C)[C@H]2CC[C@@H](C[N+](C)(C)Cc3ccc(-c4ccccc4I)cc3)[C@@H]1C2.[I-]
InChIInChI=1S/C25H33IN.HI/c1-25(2)21-14-13-20(23(25)15-21)17-27(3,4)16-18-9-11-19(12-10-18)22-7-5-6-8-24(22)26;/h5-12,20-21,23H,13-17H2,1-4H3;1H/q+1;/p-1/t20-,21-,23-;/m0./s1
InChIKeyKRGSSJJNXFNLAJ-XCZLHMEYSA-M
XLogP3.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.35
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-[1-Adamantyl(phenyl)methyl]phenyl]methyl]-4-methylpiperazine
CID 71457595
1-[[4-[1-Adamantyl(phenyl)methyl]phenyl]methyl]-4-ethylpiperazine
CID 71457596
1-[[4-[1-Adamantyl(phenyl)methyl]phenyl]methyl]piperidine
CID 71457597
[(1R,5S)-6,6-Dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium;iodide
CID 71461073
N-[[4-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]phenyl]methyl]-N-methylcyclohexanamine
CID 44414498
Benzyl-(3-biphenyl-4-yl-butyl)-methyl-amine
CID 44422358
(4aR,10bR)-3-[(4-tert-butylphenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride
CID 45260506
1'-[(4-methylphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];hydrochloride
CID 54586712
[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide
CID 71450265
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[[4-(2-methylphenyl)phenyl]methyl]azanium iodide
CID 71450269
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2,6-dimethylphenyl)phenyl]methyl]-dimethylazanium iodide
CID 71450271
2-(1-Adamantyl)ethyl-[(4-iodophenyl)methyl]-dimethylazanium iodide
CID 71450532

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide?
The IUPAC name of [(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide (CID 71455656) is [(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide.
What is the SMILES notation for [(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide?
The canonical SMILES for [(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide is CC1(C)[C@H]2CC[C@@H](C[N+](C)(C)Cc3ccc(-c4ccccc4I)cc3)[C@@H]1C2.[I-].
What is the InChIKey of [(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide?
The InChIKey is KRGSSJJNXFNLAJ-XCZLHMEYSA-M. The full InChI is InChI=1S/C25H33IN.HI/c1-25(2)21-14-13-20(23(25)15-21)17-27(3,4)16-18-9-11-19(12-10-18)22-7-5-6-8-24(22)26;/h5-12,20-21,23H,13-17H2,1-4H3;1H/q+1;/p-1/t20-,21-,23-;/m0./s1.
What are the key properties of [(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide?
[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide has a molecular weight of 601.35 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide is sourced from PubChem (CID 71455656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).