2-benzyl-1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ylidene]-3-phenylpropan-2-ol iodide

C25H32INO — CID 160641765

IUPAC2-benzyl-1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ylidene]-3-phenylpropan-2-ol iodide
SMILESC[N+]1(C)[C@@H]2CC[C@H]1C/C(=C\C(O)(Cc1ccccc1)Cc1ccccc1)C2.[I-]
InChIInChI=1S/C25H32NO.HI/c1-26(2)23-13-14-24(26)16-22(15-23)19-25(27,17-20-9-5-3-6-10-20)18-21-11-7-4-8-12-21;/h3-12,19,23-24,27H,13-18H2,1-2H3;1H/q+1;/p-1/b22-19-;/t23-,24+;/m1./s1
InChIKeyPQZAQCOGMGANAE-KXPLUCGTSA-M
MW489.44 g/mol
LogP1.53
Rot. Bonds5

About 2-benzyl-1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ylidene]-3-phenylpropan-2-ol iodide

2-benzyl-1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ylidene]-3-phenylpropan-2-ol iodide (PubChem CID 160641765) has the molecular formula C25H32INO and a molecular weight of 489.44 g/mol. Its IUPAC name is 2-benzyl-1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ylidene]-3-phenylpropan-2-ol iodide.

Molecular Properties

Compound Name2-benzyl-1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ylidene]-3-phenylpropan-2-ol iodide
PubChem CID160641765
Molecular FormulaC25H32INO
Molecular Weight489.44 g/mol
Exact Mass489.15
IUPAC Name2-benzyl-1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ylidene]-3-phenylpropan-2-ol iodide
SMILESC[N+]1(C)[C@@H]2CC[C@H]1C/C(=C\C(O)(Cc1ccccc1)Cc1ccccc1)C2.[I-]
InChIInChI=1S/C25H32NO.HI/c1-26(2)23-13-14-24(26)16-22(15-23)19-25(27,17-20-9-5-3-6-10-20)18-21-11-7-4-8-12-21;/h3-12,19,23-24,27H,13-18H2,1-2H3;1H/q+1;/p-1/b22-19-;/t23-,24+;/m1./s1
InChIKeyPQZAQCOGMGANAE-KXPLUCGTSA-M
XLogP1.53
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.44
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-benzyl-1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ylidene]-3-phenylpropan-2-ol iodide?
The IUPAC name of 2-benzyl-1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ylidene]-3-phenylpropan-2-ol iodide (CID 160641765) is 2-benzyl-1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ylidene]-3-phenylpropan-2-ol iodide.
What is the SMILES notation for 2-benzyl-1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ylidene]-3-phenylpropan-2-ol iodide?
The canonical SMILES for 2-benzyl-1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ylidene]-3-phenylpropan-2-ol iodide is C[N+]1(C)[C@@H]2CC[C@H]1C/C(=C\C(O)(Cc1ccccc1)Cc1ccccc1)C2.[I-].
What is the InChIKey of 2-benzyl-1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ylidene]-3-phenylpropan-2-ol iodide?
The InChIKey is PQZAQCOGMGANAE-KXPLUCGTSA-M. The full InChI is InChI=1S/C25H32NO.HI/c1-26(2)23-13-14-24(26)16-22(15-23)19-25(27,17-20-9-5-3-6-10-20)18-21-11-7-4-8-12-21;/h3-12,19,23-24,27H,13-18H2,1-2H3;1H/q+1;/p-1/b22-19-;/t23-,24+;/m1./s1.
What are the key properties of 2-benzyl-1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ylidene]-3-phenylpropan-2-ol iodide?
2-benzyl-1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ylidene]-3-phenylpropan-2-ol iodide has a molecular weight of 489.44 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ylidene]-3-phenylpropan-2-ol iodide is sourced from PubChem (CID 160641765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).