1-adamantylmethyl-(2-methoxy-2-oxoethyl)-dimethylazanium

C16H28NO2+ — CID 46786469

IUPAC1-adamantylmethyl-(2-methoxy-2-oxoethyl)-dimethylazanium
SMILESCOC(=O)C[N+](C)(C)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H28NO2/c1-17(2,10-15(18)19-3)11-16-7-12-4-13(8-16)6-14(5-12)9-16/h12-14H,4-11H2,1-3H3/q+1
InChIKeyBHPXWMSSROOYPC-UHFFFAOYSA-N
MW266.40 g/mol
LogP2.45
Rot. Bonds4

About 1-adamantylmethyl-(2-methoxy-2-oxoethyl)-dimethylazanium

1-adamantylmethyl-(2-methoxy-2-oxoethyl)-dimethylazanium (PubChem CID 46786469) has the molecular formula C16H28NO2+ and a molecular weight of 266.40 g/mol. Its IUPAC name is 1-adamantylmethyl-(2-methoxy-2-oxoethyl)-dimethylazanium.

Molecular Properties

Compound Name1-adamantylmethyl-(2-methoxy-2-oxoethyl)-dimethylazanium
PubChem CID46786469
Molecular FormulaC16H28NO2+
Molecular Weight266.40 g/mol
Exact Mass266.21
IUPAC Name1-adamantylmethyl-(2-methoxy-2-oxoethyl)-dimethylazanium
SMILESCOC(=O)C[N+](C)(C)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H28NO2/c1-17(2,10-15(18)19-3)11-16-7-12-4-13(8-16)6-14(5-12)9-16/h12-14H,4-11H2,1-3H3/q+1
InChIKeyBHPXWMSSROOYPC-UHFFFAOYSA-N
XLogP2.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.40
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-adamantylmethyl-(2-methoxy-2-oxoethyl)-dimethylazanium?
The IUPAC name of 1-adamantylmethyl-(2-methoxy-2-oxoethyl)-dimethylazanium (CID 46786469) is 1-adamantylmethyl-(2-methoxy-2-oxoethyl)-dimethylazanium.
What is the SMILES notation for 1-adamantylmethyl-(2-methoxy-2-oxoethyl)-dimethylazanium?
The canonical SMILES for 1-adamantylmethyl-(2-methoxy-2-oxoethyl)-dimethylazanium is COC(=O)C[N+](C)(C)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantylmethyl-(2-methoxy-2-oxoethyl)-dimethylazanium?
The InChIKey is BHPXWMSSROOYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28NO2/c1-17(2,10-15(18)19-3)11-16-7-12-4-13(8-16)6-14(5-12)9-16/h12-14H,4-11H2,1-3H3/q+1.
What are the key properties of 1-adamantylmethyl-(2-methoxy-2-oxoethyl)-dimethylazanium?
1-adamantylmethyl-(2-methoxy-2-oxoethyl)-dimethylazanium has a molecular weight of 266.40 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl-(2-methoxy-2-oxoethyl)-dimethylazanium is sourced from PubChem (CID 46786469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).