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

C16H28INO — CID 2775568

IUPAC[3-(1-adamantyl)-3-oxopropyl]-trimethylazanium iodide
SMILESC[N+](C)(C)CCC(=O)C12CC3CC(CC(C3)C1)C2.[I-]
InChIInChI=1S/C16H28NO.HI/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;1H/q+1;/p-1
InChIKeyPTYWAGMAZMNFOM-UHFFFAOYSA-M
MW377.31 g/mol
LogP-0.13
Rot. Bonds4

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

[3-(1-adamantyl)-3-oxopropyl]-trimethylazanium iodide (PubChem CID 2775568) has the molecular formula C16H28INO and a molecular weight of 377.31 g/mol. Its IUPAC name is [3-(1-adamantyl)-3-oxopropyl]-trimethylazanium iodide.

Molecular Properties

Compound Name[3-(1-adamantyl)-3-oxopropyl]-trimethylazanium iodide
PubChem CID2775568
Molecular FormulaC16H28INO
Molecular Weight377.31 g/mol
Exact Mass377.12
IUPAC Name[3-(1-adamantyl)-3-oxopropyl]-trimethylazanium iodide
SMILESC[N+](C)(C)CCC(=O)C12CC3CC(CC(C3)C1)C2.[I-]
InChIInChI=1S/C16H28NO.HI/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;1H/q+1;/p-1
InChIKeyPTYWAGMAZMNFOM-UHFFFAOYSA-M
XLogP-0.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [3-(1-adamantyl)-3-oxopropyl]-trimethylazanium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(1-adamantyl)-3-oxopropyl]-trimethylazanium iodide?
The IUPAC name of [3-(1-adamantyl)-3-oxopropyl]-trimethylazanium iodide (CID 2775568) is [3-(1-adamantyl)-3-oxopropyl]-trimethylazanium iodide.
What is the SMILES notation for [3-(1-adamantyl)-3-oxopropyl]-trimethylazanium iodide?
The canonical SMILES for [3-(1-adamantyl)-3-oxopropyl]-trimethylazanium iodide is C[N+](C)(C)CCC(=O)C12CC3CC(CC(C3)C1)C2.[I-].
What is the InChIKey of [3-(1-adamantyl)-3-oxopropyl]-trimethylazanium iodide?
The InChIKey is PTYWAGMAZMNFOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H28NO.HI/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;1H/q+1;/p-1.
What are the key properties of [3-(1-adamantyl)-3-oxopropyl]-trimethylazanium iodide?
[3-(1-adamantyl)-3-oxopropyl]-trimethylazanium iodide has a molecular weight of 377.31 g/mol, XLogP of -0.13, 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 iodide is sourced from PubChem (CID 2775568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).