[3-(1-adamantyl)-3-oxopropyl]-trimethylazanium

C16H28NO+ — CID 2775569

IUPAC[3-(1-adamantyl)-3-oxopropyl]-trimethylazanium
SMILESC[N+](C)(C)CCC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H28NO/c1-17(2,3)5-4-15(18)16-9-12-6-13(10-16)8-14(7-12)11-16/h12-14H,4-11H2,1-3H3/q+1
InChIKeyWZWZGDIHWVUCAZ-UHFFFAOYSA-N
MW250.41 g/mol
LogP2.87
Rot. Bonds4

About [3-(1-adamantyl)-3-oxopropyl]-trimethylazanium

[3-(1-adamantyl)-3-oxopropyl]-trimethylazanium (PubChem CID 2775569) has the molecular formula C16H28NO+ and a molecular weight of 250.41 g/mol. Its IUPAC name is [3-(1-adamantyl)-3-oxopropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-(1-adamantyl)-3-oxopropyl]-trimethylazanium
PubChem CID2775569
Molecular FormulaC16H28NO+
Molecular Weight250.41 g/mol
Exact Mass250.22
IUPAC Name[3-(1-adamantyl)-3-oxopropyl]-trimethylazanium
SMILESC[N+](C)(C)CCC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H28NO/c1-17(2,3)5-4-15(18)16-9-12-6-13(10-16)8-14(7-12)11-16/h12-14H,4-11H2,1-3H3/q+1
InChIKeyWZWZGDIHWVUCAZ-UHFFFAOYSA-N
XLogP2.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.87
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 [3-(1-adamantyl)-3-oxopropyl]-trimethylazanium?
The IUPAC name of [3-(1-adamantyl)-3-oxopropyl]-trimethylazanium (CID 2775569) is [3-(1-adamantyl)-3-oxopropyl]-trimethylazanium.
What is the SMILES notation for [3-(1-adamantyl)-3-oxopropyl]-trimethylazanium?
The canonical SMILES for [3-(1-adamantyl)-3-oxopropyl]-trimethylazanium is C[N+](C)(C)CCC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [3-(1-adamantyl)-3-oxopropyl]-trimethylazanium?
The InChIKey is WZWZGDIHWVUCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28NO/c1-17(2,3)5-4-15(18)16-9-12-6-13(10-16)8-14(7-12)11-16/h12-14H,4-11H2,1-3H3/q+1.
What are the key properties of [3-(1-adamantyl)-3-oxopropyl]-trimethylazanium?
[3-(1-adamantyl)-3-oxopropyl]-trimethylazanium has a molecular weight of 250.41 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-adamantyl)-3-oxopropyl]-trimethylazanium is sourced from PubChem (CID 2775569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).