[(R)-[(2R,3S,4S)-2-benzyl-2-hydroxy-3,4-dimethylcyclohexyl]-phenylmethyl]-trimethylazanium iodide

C25H36INO — CID 134880589

IUPAC[(R)-[(2R,3S,4S)-2-benzyl-2-hydroxy-3,4-dimethylcyclohexyl]-phenylmethyl]-trimethylazanium iodide
SMILESC[C@H]1CCC([C@H](c2ccccc2)[N+](C)(C)C)[C@@](O)(Cc2ccccc2)[C@H]1C.[I-]
InChIInChI=1S/C25H36NO.HI/c1-19-16-17-23(24(26(3,4)5)22-14-10-7-11-15-22)25(27,20(19)2)18-21-12-8-6-9-13-21;/h6-15,19-20,23-24,27H,16-18H2,1-5H3;1H/q+1;/p-1/t19-,20-,23?,24-,25+;/m0./s1
InChIKeyDCHLDPZKWSXDEW-KXZUAXOTSA-M
MW493.47 g/mol
LogP2.09
Rot. Bonds5

About [(R)-[(2R,3S,4S)-2-benzyl-2-hydroxy-3,4-dimethylcyclohexyl]-phenylmethyl]-trimethylazanium iodide

[(R)-[(2R,3S,4S)-2-benzyl-2-hydroxy-3,4-dimethylcyclohexyl]-phenylmethyl]-trimethylazanium iodide (PubChem CID 134880589) has the molecular formula C25H36INO and a molecular weight of 493.47 g/mol. Its IUPAC name is [(R)-[(2R,3S,4S)-2-benzyl-2-hydroxy-3,4-dimethylcyclohexyl]-phenylmethyl]-trimethylazanium iodide.

Molecular Properties

Compound Name[(R)-[(2R,3S,4S)-2-benzyl-2-hydroxy-3,4-dimethylcyclohexyl]-phenylmethyl]-trimethylazanium iodide
PubChem CID134880589
Molecular FormulaC25H36INO
Molecular Weight493.47 g/mol
Exact Mass493.18
IUPAC Name[(R)-[(2R,3S,4S)-2-benzyl-2-hydroxy-3,4-dimethylcyclohexyl]-phenylmethyl]-trimethylazanium iodide
SMILESC[C@H]1CCC([C@H](c2ccccc2)[N+](C)(C)C)[C@@](O)(Cc2ccccc2)[C@H]1C.[I-]
InChIInChI=1S/C25H36NO.HI/c1-19-16-17-23(24(26(3,4)5)22-14-10-7-11-15-22)25(27,20(19)2)18-21-12-8-6-9-13-21;/h6-15,19-20,23-24,27H,16-18H2,1-5H3;1H/q+1;/p-1/t19-,20-,23?,24-,25+;/m0./s1
InChIKeyDCHLDPZKWSXDEW-KXZUAXOTSA-M
XLogP2.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.47
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(R)-[(2R,3S,4S)-2-benzyl-2-hydroxy-3,4-dimethylcyclohexyl]-phenylmethyl]-trimethylazanium iodide?
The IUPAC name of [(R)-[(2R,3S,4S)-2-benzyl-2-hydroxy-3,4-dimethylcyclohexyl]-phenylmethyl]-trimethylazanium iodide (CID 134880589) is [(R)-[(2R,3S,4S)-2-benzyl-2-hydroxy-3,4-dimethylcyclohexyl]-phenylmethyl]-trimethylazanium iodide.
What is the SMILES notation for [(R)-[(2R,3S,4S)-2-benzyl-2-hydroxy-3,4-dimethylcyclohexyl]-phenylmethyl]-trimethylazanium iodide?
The canonical SMILES for [(R)-[(2R,3S,4S)-2-benzyl-2-hydroxy-3,4-dimethylcyclohexyl]-phenylmethyl]-trimethylazanium iodide is C[C@H]1CCC([C@H](c2ccccc2)[N+](C)(C)C)[C@@](O)(Cc2ccccc2)[C@H]1C.[I-].
What is the InChIKey of [(R)-[(2R,3S,4S)-2-benzyl-2-hydroxy-3,4-dimethylcyclohexyl]-phenylmethyl]-trimethylazanium iodide?
The InChIKey is DCHLDPZKWSXDEW-KXZUAXOTSA-M. The full InChI is InChI=1S/C25H36NO.HI/c1-19-16-17-23(24(26(3,4)5)22-14-10-7-11-15-22)25(27,20(19)2)18-21-12-8-6-9-13-21;/h6-15,19-20,23-24,27H,16-18H2,1-5H3;1H/q+1;/p-1/t19-,20-,23?,24-,25+;/m0./s1.
What are the key properties of [(R)-[(2R,3S,4S)-2-benzyl-2-hydroxy-3,4-dimethylcyclohexyl]-phenylmethyl]-trimethylazanium iodide?
[(R)-[(2R,3S,4S)-2-benzyl-2-hydroxy-3,4-dimethylcyclohexyl]-phenylmethyl]-trimethylazanium iodide has a molecular weight of 493.47 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(2R,3S,4S)-2-benzyl-2-hydroxy-3,4-dimethylcyclohexyl]-phenylmethyl]-trimethylazanium iodide is sourced from PubChem (CID 134880589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).