trimethyl-[(2R,3R,4S,6S)-3-methyl-2,6-diphenyloxan-4-yl]azanium

C21H28NO+ — CID 23254826

IUPACtrimethyl-[(2R,3R,4S,6S)-3-methyl-2,6-diphenyloxan-4-yl]azanium
SMILESC[C@H]1[C@H](c2ccccc2)O[C@H](c2ccccc2)C[C@@H]1[N+](C)(C)C
InChIInChI=1S/C21H28NO/c1-16-19(22(2,3)4)15-20(17-11-7-5-8-12-17)23-21(16)18-13-9-6-10-14-18/h5-14,16,19-21H,15H2,1-4H3/q+1/t16-,19+,20+,21-/m1/s1
InChIKeySLMLNQZWCTXVLO-MBPVOVBZSA-N
MW310.46 g/mol
LogP4.60
Rot. Bonds3

About trimethyl-[(2R,3R,4S,6S)-3-methyl-2,6-diphenyloxan-4-yl]azanium

trimethyl-[(2R,3R,4S,6S)-3-methyl-2,6-diphenyloxan-4-yl]azanium (PubChem CID 23254826) has the molecular formula C21H28NO+ and a molecular weight of 310.46 g/mol. Its IUPAC name is trimethyl-[(2R,3R,4S,6S)-3-methyl-2,6-diphenyloxan-4-yl]azanium.

Molecular Properties

Compound Nametrimethyl-[(2R,3R,4S,6S)-3-methyl-2,6-diphenyloxan-4-yl]azanium
PubChem CID23254826
Molecular FormulaC21H28NO+
Molecular Weight310.46 g/mol
Exact Mass310.22
IUPAC Nametrimethyl-[(2R,3R,4S,6S)-3-methyl-2,6-diphenyloxan-4-yl]azanium
SMILESC[C@H]1[C@H](c2ccccc2)O[C@H](c2ccccc2)C[C@@H]1[N+](C)(C)C
InChIInChI=1S/C21H28NO/c1-16-19(22(2,3)4)15-20(17-11-7-5-8-12-17)23-21(16)18-13-9-6-10-14-18/h5-14,16,19-21H,15H2,1-4H3/q+1/t16-,19+,20+,21-/m1/s1
InChIKeySLMLNQZWCTXVLO-MBPVOVBZSA-N
XLogP4.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-(2-phenylcyclopropyl)azanium
CID 3797998
(2S,4S,6S)-2-methyl-6-phenyloxan-4-ol
CID 134981811
ethane;2-phenyloxirane
CID 54171856
(2R,4S,5R)-4-methyl-5-phenyloxolan-2-ol
CID 130920611
(2R)-2-methyl-3-phenyloxirane
CID 12040001
2-phenyloxirane
CID 7276
(2R,3S)-2-methyl-3-phenyloxirane
CID 6452030
(2S,5S)-2-methyl-5-phenyloxolane
CID 71447018
(2S,4S,5R,6S)-2,4,5-trimethyl-6-phenyl-1,3-dioxane
CID 132539210
(3S,5R)-5-phenyloxolan-3-ol
CID 97052112
(2S,4S)-2-methyl-4-phenyl-1,3-dioxolane
CID 10374766
(2S,3S,5R)-3-bromo-5-phenyloxolan-2-ol
CID 23253721

Frequently Asked Questions

What is the IUPAC name of trimethyl-[(2R,3R,4S,6S)-3-methyl-2,6-diphenyloxan-4-yl]azanium?
The IUPAC name of trimethyl-[(2R,3R,4S,6S)-3-methyl-2,6-diphenyloxan-4-yl]azanium (CID 23254826) is trimethyl-[(2R,3R,4S,6S)-3-methyl-2,6-diphenyloxan-4-yl]azanium.
What is the SMILES notation for trimethyl-[(2R,3R,4S,6S)-3-methyl-2,6-diphenyloxan-4-yl]azanium?
The canonical SMILES for trimethyl-[(2R,3R,4S,6S)-3-methyl-2,6-diphenyloxan-4-yl]azanium is C[C@H]1[C@H](c2ccccc2)O[C@H](c2ccccc2)C[C@@H]1[N+](C)(C)C.
What is the InChIKey of trimethyl-[(2R,3R,4S,6S)-3-methyl-2,6-diphenyloxan-4-yl]azanium?
The InChIKey is SLMLNQZWCTXVLO-MBPVOVBZSA-N. The full InChI is InChI=1S/C21H28NO/c1-16-19(22(2,3)4)15-20(17-11-7-5-8-12-17)23-21(16)18-13-9-6-10-14-18/h5-14,16,19-21H,15H2,1-4H3/q+1/t16-,19+,20+,21-/m1/s1.
What are the key properties of trimethyl-[(2R,3R,4S,6S)-3-methyl-2,6-diphenyloxan-4-yl]azanium?
trimethyl-[(2R,3R,4S,6S)-3-methyl-2,6-diphenyloxan-4-yl]azanium has a molecular weight of 310.46 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(2R,3R,4S,6S)-3-methyl-2,6-diphenyloxan-4-yl]azanium is sourced from PubChem (CID 23254826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).