[(S)-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]-phenylmethyl]-trimethylazanium

C17H28NO+ — CID 100919752

IUPAC[(S)-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]-phenylmethyl]-trimethylazanium
SMILESC[C@@]1(O)CCCC[C@@H]1[C@@H](c1ccccc1)[N+](C)(C)C
InChIInChI=1S/C17H28NO/c1-17(19)13-9-8-12-15(17)16(18(2,3)4)14-10-6-5-7-11-14/h5-7,10-11,15-16,19H,8-9,12-13H2,1-4H3/q+1/t15-,16-,17-/m1/s1
InChIKeyUSILAIKLLAHUMC-BRWVUGGUSA-N
MW262.42 g/mol
LogP3.38
Rot. Bonds3

About [(S)-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]-phenylmethyl]-trimethylazanium

[(S)-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]-phenylmethyl]-trimethylazanium (PubChem CID 100919752) has the molecular formula C17H28NO+ and a molecular weight of 262.42 g/mol. Its IUPAC name is [(S)-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]-phenylmethyl]-trimethylazanium.

Molecular Properties

Compound Name[(S)-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]-phenylmethyl]-trimethylazanium
PubChem CID100919752
Molecular FormulaC17H28NO+
Molecular Weight262.42 g/mol
Exact Mass262.22
IUPAC Name[(S)-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]-phenylmethyl]-trimethylazanium
SMILESC[C@@]1(O)CCCC[C@@H]1[C@@H](c1ccccc1)[N+](C)(C)C
InChIInChI=1S/C17H28NO/c1-17(19)13-9-8-12-15(17)16(18(2,3)4)14-10-6-5-7-11-14/h5-7,10-11,15-16,19H,8-9,12-13H2,1-4H3/q+1/t15-,16-,17-/m1/s1
InChIKeyUSILAIKLLAHUMC-BRWVUGGUSA-N
XLogP3.38
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(S)-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]-phenylmethyl]-trimethylazanium?
The IUPAC name of [(S)-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]-phenylmethyl]-trimethylazanium (CID 100919752) is [(S)-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]-phenylmethyl]-trimethylazanium.
What is the SMILES notation for [(S)-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]-phenylmethyl]-trimethylazanium?
The canonical SMILES for [(S)-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]-phenylmethyl]-trimethylazanium is C[C@@]1(O)CCCC[C@@H]1[C@@H](c1ccccc1)[N+](C)(C)C.
What is the InChIKey of [(S)-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]-phenylmethyl]-trimethylazanium?
The InChIKey is USILAIKLLAHUMC-BRWVUGGUSA-N. The full InChI is InChI=1S/C17H28NO/c1-17(19)13-9-8-12-15(17)16(18(2,3)4)14-10-6-5-7-11-14/h5-7,10-11,15-16,19H,8-9,12-13H2,1-4H3/q+1/t15-,16-,17-/m1/s1.
What are the key properties of [(S)-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]-phenylmethyl]-trimethylazanium?
[(S)-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]-phenylmethyl]-trimethylazanium has a molecular weight of 262.42 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]-phenylmethyl]-trimethylazanium is sourced from PubChem (CID 100919752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).