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

C25H32IN — CID 71462813

IUPAC[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(4-phenylphenyl)methyl]azanium iodide
SMILESCC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4ccccc4)cc3)[C@@H]1C2.[I-]
InChIInChI=1S/C25H32N.HI/c1-25(2)23-15-14-22(24(25)16-23)18-26(3,4)17-19-10-12-21(13-11-19)20-8-6-5-7-9-20;/h5-14,23-24H,15-18H2,1-4H3;1H/q+1;/p-1/t23-,24-;/m0./s1
InChIKeyNUDDMCDCURAYAL-UKOKCHKQSA-M
MW473.44 g/mol
LogP2.93
Rot. Bonds5

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

[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(4-phenylphenyl)methyl]azanium iodide (PubChem CID 71462813) has the molecular formula C25H32IN and a molecular weight of 473.44 g/mol. Its IUPAC name is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(4-phenylphenyl)methyl]azanium iodide.

Molecular Properties

Compound Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(4-phenylphenyl)methyl]azanium iodide
PubChem CID71462813
Molecular FormulaC25H32IN
Molecular Weight473.44 g/mol
Exact Mass473.16
IUPAC Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(4-phenylphenyl)methyl]azanium iodide
SMILESCC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4ccccc4)cc3)[C@@H]1C2.[I-]
InChIInChI=1S/C25H32N.HI/c1-25(2)23-15-14-22(24(25)16-23)18-26(3,4)17-19-10-12-21(13-11-19)20-8-6-5-7-9-20;/h5-14,23-24H,15-18H2,1-4H3;1H/q+1;/p-1/t23-,24-;/m0./s1
InChIKeyNUDDMCDCURAYAL-UKOKCHKQSA-M
XLogP2.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.44
LogP ≤ 52.93
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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Related Compounds

Piperidine, 1-(4-methyl-1-phenylcyclohexyl)-, TR
CID 210766
Benzyl-methyl-(5-phenyl-pentyl)-amine
CID 18790196
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-Dibenzylpiperidine
CID 10934382
Quaternium-14
CID 33917
1-[[4-[4-(Piperidin-1-ylmethyl)phenyl]phenyl]methyl]piperidine
CID 15984057
3,5-Dimethyl-1-[[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]methyl]piperidine
CID 44588213
1-[[4-[1-Adamantyl(phenyl)methyl]phenyl]methyl]piperidine
CID 71457597
4-Phenyl-1-((R)-3-p-tolyl-cyclohex-3-enylmethyl)-1,2,3,6-tetrahydro-pyridine
CID 10337518
({4'-[(Dimethylamino)methyl]-[1,1'-biphenyl]-4-yl}methyl)dimethylamine
CID 13675122
2-[4-(2-benzyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-4-yl)phenyl]-N,N-dimethylethanamine
CID 44454933

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(4-phenylphenyl)methyl]azanium iodide?
The IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(4-phenylphenyl)methyl]azanium iodide (CID 71462813) is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(4-phenylphenyl)methyl]azanium iodide.
What is the SMILES notation for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(4-phenylphenyl)methyl]azanium iodide?
The canonical SMILES for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(4-phenylphenyl)methyl]azanium iodide is CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4ccccc4)cc3)[C@@H]1C2.[I-].
What is the InChIKey of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(4-phenylphenyl)methyl]azanium iodide?
The InChIKey is NUDDMCDCURAYAL-UKOKCHKQSA-M. The full InChI is InChI=1S/C25H32N.HI/c1-25(2)23-15-14-22(24(25)16-23)18-26(3,4)17-19-10-12-21(13-11-19)20-8-6-5-7-9-20;/h5-14,23-24H,15-18H2,1-4H3;1H/q+1;/p-1/t23-,24-;/m0./s1.
What are the key properties of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(4-phenylphenyl)methyl]azanium iodide?
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(4-phenylphenyl)methyl]azanium iodide has a molecular weight of 473.44 g/mol, XLogP of 2.93, 5 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-dimethyl-[(4-phenylphenyl)methyl]azanium iodide is sourced from PubChem (CID 71462813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).