dimethyl-phenacyl-[(1S)-1-phenylethyl]azanium

C18H22NO+ — CID 13104172

IUPACdimethyl-phenacyl-[(1S)-1-phenylethyl]azanium
SMILESC[C@@H](c1ccccc1)[N+](C)(C)CC(=O)c1ccccc1
InChIInChI=1S/C18H22NO/c1-15(16-10-6-4-7-11-16)19(2,3)14-18(20)17-12-8-5-9-13-17/h4-13,15H,14H2,1-3H3/q+1/t15-/m0/s1
InChIKeyYMFPWWIDXYUQCO-HNNXBMFYSA-N
MW268.38 g/mol
LogP3.71
Rot. Bonds5

About dimethyl-phenacyl-[(1S)-1-phenylethyl]azanium

dimethyl-phenacyl-[(1S)-1-phenylethyl]azanium (PubChem CID 13104172) has the molecular formula C18H22NO+ and a molecular weight of 268.38 g/mol. Its IUPAC name is dimethyl-phenacyl-[(1S)-1-phenylethyl]azanium.

Molecular Properties

Compound Namedimethyl-phenacyl-[(1S)-1-phenylethyl]azanium
PubChem CID13104172
Molecular FormulaC18H22NO+
Molecular Weight268.38 g/mol
Exact Mass268.17
IUPAC Namedimethyl-phenacyl-[(1S)-1-phenylethyl]azanium
SMILESC[C@@H](c1ccccc1)[N+](C)(C)CC(=O)c1ccccc1
InChIInChI=1S/C18H22NO/c1-15(16-10-6-4-7-11-16)19(2,3)14-18(20)17-12-8-5-9-13-17/h4-13,15H,14H2,1-3H3/q+1/t15-/m0/s1
InChIKeyYMFPWWIDXYUQCO-HNNXBMFYSA-N
XLogP3.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.71
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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Frequently Asked Questions

What is the IUPAC name of dimethyl-phenacyl-[(1S)-1-phenylethyl]azanium?
The IUPAC name of dimethyl-phenacyl-[(1S)-1-phenylethyl]azanium (CID 13104172) is dimethyl-phenacyl-[(1S)-1-phenylethyl]azanium.
What is the SMILES notation for dimethyl-phenacyl-[(1S)-1-phenylethyl]azanium?
The canonical SMILES for dimethyl-phenacyl-[(1S)-1-phenylethyl]azanium is C[C@@H](c1ccccc1)[N+](C)(C)CC(=O)c1ccccc1.
What is the InChIKey of dimethyl-phenacyl-[(1S)-1-phenylethyl]azanium?
The InChIKey is YMFPWWIDXYUQCO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22NO/c1-15(16-10-6-4-7-11-16)19(2,3)14-18(20)17-12-8-5-9-13-17/h4-13,15H,14H2,1-3H3/q+1/t15-/m0/s1.
What are the key properties of dimethyl-phenacyl-[(1S)-1-phenylethyl]azanium?
dimethyl-phenacyl-[(1S)-1-phenylethyl]azanium has a molecular weight of 268.38 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-phenacyl-[(1S)-1-phenylethyl]azanium is sourced from PubChem (CID 13104172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).