[(S)-[(1S,2R)-1-hydroxy-1-methyl-3,4-dihydro-2H-naphthalen-2-yl]-phenylmethyl]-trimethylazanium

C21H28NO+ — CID 100919745

IUPAC[(S)-[(1S,2R)-1-hydroxy-1-methyl-3,4-dihydro-2H-naphthalen-2-yl]-phenylmethyl]-trimethylazanium
SMILESC[C@@]1(O)c2ccccc2CC[C@@H]1[C@@H](c1ccccc1)[N+](C)(C)C
InChIInChI=1S/C21H28NO/c1-21(23)18-13-9-8-10-16(18)14-15-19(21)20(22(2,3)4)17-11-6-5-7-12-17/h5-13,19-20,23H,14-15H2,1-4H3/q+1/t19-,20-,21-/m1/s1
InChIKeySQUPEFIXQCWOBK-NJDAHSKKSA-N
MW310.46 g/mol
LogP3.90
Rot. Bonds3

About [(S)-[(1S,2R)-1-hydroxy-1-methyl-3,4-dihydro-2H-naphthalen-2-yl]-phenylmethyl]-trimethylazanium

[(S)-[(1S,2R)-1-hydroxy-1-methyl-3,4-dihydro-2H-naphthalen-2-yl]-phenylmethyl]-trimethylazanium (PubChem CID 100919745) has the molecular formula C21H28NO+ and a molecular weight of 310.46 g/mol. Its IUPAC name is [(S)-[(1S,2R)-1-hydroxy-1-methyl-3,4-dihydro-2H-naphthalen-2-yl]-phenylmethyl]-trimethylazanium.

Molecular Properties

Compound Name[(S)-[(1S,2R)-1-hydroxy-1-methyl-3,4-dihydro-2H-naphthalen-2-yl]-phenylmethyl]-trimethylazanium
PubChem CID100919745
Molecular FormulaC21H28NO+
Molecular Weight310.46 g/mol
Exact Mass310.22
IUPAC Name[(S)-[(1S,2R)-1-hydroxy-1-methyl-3,4-dihydro-2H-naphthalen-2-yl]-phenylmethyl]-trimethylazanium
SMILESC[C@@]1(O)c2ccccc2CC[C@@H]1[C@@H](c1ccccc1)[N+](C)(C)C
InChIInChI=1S/C21H28NO/c1-21(23)18-13-9-8-10-16(18)14-15-19(21)20(22(2,3)4)17-11-6-5-7-12-17/h5-13,19-20,23H,14-15H2,1-4H3/q+1/t19-,20-,21-/m1/s1
InChIKeySQUPEFIXQCWOBK-NJDAHSKKSA-N
XLogP3.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.90
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)-[(1S,2R)-1-hydroxy-1-methyl-3,4-dihydro-2H-naphthalen-2-yl]-phenylmethyl]-trimethylazanium?
The IUPAC name of [(S)-[(1S,2R)-1-hydroxy-1-methyl-3,4-dihydro-2H-naphthalen-2-yl]-phenylmethyl]-trimethylazanium (CID 100919745) is [(S)-[(1S,2R)-1-hydroxy-1-methyl-3,4-dihydro-2H-naphthalen-2-yl]-phenylmethyl]-trimethylazanium.
What is the SMILES notation for [(S)-[(1S,2R)-1-hydroxy-1-methyl-3,4-dihydro-2H-naphthalen-2-yl]-phenylmethyl]-trimethylazanium?
The canonical SMILES for [(S)-[(1S,2R)-1-hydroxy-1-methyl-3,4-dihydro-2H-naphthalen-2-yl]-phenylmethyl]-trimethylazanium is C[C@@]1(O)c2ccccc2CC[C@@H]1[C@@H](c1ccccc1)[N+](C)(C)C.
What is the InChIKey of [(S)-[(1S,2R)-1-hydroxy-1-methyl-3,4-dihydro-2H-naphthalen-2-yl]-phenylmethyl]-trimethylazanium?
The InChIKey is SQUPEFIXQCWOBK-NJDAHSKKSA-N. The full InChI is InChI=1S/C21H28NO/c1-21(23)18-13-9-8-10-16(18)14-15-19(21)20(22(2,3)4)17-11-6-5-7-12-17/h5-13,19-20,23H,14-15H2,1-4H3/q+1/t19-,20-,21-/m1/s1.
What are the key properties of [(S)-[(1S,2R)-1-hydroxy-1-methyl-3,4-dihydro-2H-naphthalen-2-yl]-phenylmethyl]-trimethylazanium?
[(S)-[(1S,2R)-1-hydroxy-1-methyl-3,4-dihydro-2H-naphthalen-2-yl]-phenylmethyl]-trimethylazanium has a molecular weight of 310.46 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[(1S,2R)-1-hydroxy-1-methyl-3,4-dihydro-2H-naphthalen-2-yl]-phenylmethyl]-trimethylazanium is sourced from PubChem (CID 100919745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).