[(1R)-2-acetyloxy-1-phenylethyl]-dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium

C18H28NO4+ — CID 166448579

IUPAC[(1R)-2-acetyloxy-1-phenylethyl]-dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium
SMILESCC(=O)OC[C@@H](c1ccccc1)[N+](C)(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C18H28NO4/c1-14(20)22-13-16(15-10-8-7-9-11-15)19(5,6)12-17(21)23-18(2,3)4/h7-11,16H,12-13H2,1-6H3/q+1/t16-/m0/s1
InChIKeyGRCDMMCCUOFJTF-INIZCTEOSA-N
MW322.43 g/mol
LogP2.71
Rot. Bonds6

About [(1R)-2-acetyloxy-1-phenylethyl]-dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium

[(1R)-2-acetyloxy-1-phenylethyl]-dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium (PubChem CID 166448579) has the molecular formula C18H28NO4+ and a molecular weight of 322.43 g/mol. Its IUPAC name is [(1R)-2-acetyloxy-1-phenylethyl]-dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1R)-2-acetyloxy-1-phenylethyl]-dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium
PubChem CID166448579
Molecular FormulaC18H28NO4+
Molecular Weight322.43 g/mol
Exact Mass322.20
IUPAC Name[(1R)-2-acetyloxy-1-phenylethyl]-dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium
SMILESCC(=O)OC[C@@H](c1ccccc1)[N+](C)(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C18H28NO4/c1-14(20)22-13-16(15-10-8-7-9-11-15)19(5,6)12-17(21)23-18(2,3)4/h7-11,16H,12-13H2,1-6H3/q+1/t16-/m0/s1
InChIKeyGRCDMMCCUOFJTF-INIZCTEOSA-N
XLogP2.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(1R)-2-acetyloxy-1-phenylethyl]-dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium?
The IUPAC name of [(1R)-2-acetyloxy-1-phenylethyl]-dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium (CID 166448579) is [(1R)-2-acetyloxy-1-phenylethyl]-dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium.
What is the SMILES notation for [(1R)-2-acetyloxy-1-phenylethyl]-dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium?
The canonical SMILES for [(1R)-2-acetyloxy-1-phenylethyl]-dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium is CC(=O)OC[C@@H](c1ccccc1)[N+](C)(C)CC(=O)OC(C)(C)C.
What is the InChIKey of [(1R)-2-acetyloxy-1-phenylethyl]-dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium?
The InChIKey is GRCDMMCCUOFJTF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28NO4/c1-14(20)22-13-16(15-10-8-7-9-11-15)19(5,6)12-17(21)23-18(2,3)4/h7-11,16H,12-13H2,1-6H3/q+1/t16-/m0/s1.
What are the key properties of [(1R)-2-acetyloxy-1-phenylethyl]-dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium?
[(1R)-2-acetyloxy-1-phenylethyl]-dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium has a molecular weight of 322.43 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-acetyloxy-1-phenylethyl]-dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium is sourced from PubChem (CID 166448579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).