1-adamantyl(trimethyl)azanium iodide

C13H24IN — CID 14475645

IUPAC1-adamantyl(trimethyl)azanium iodide
SMILESC[N+](C)(C)C12CC3CC(CC(C3)C1)C2.[I-]
InChIInChI=1S/C13H24N.HI/c1-14(2,3)13-7-10-4-11(8-13)6-12(5-10)9-13;/h10-12H,4-9H2,1-3H3;1H/q+1;/p-1
InChIKeyWBARUWHVLQBVKM-UHFFFAOYSA-M
MW321.25 g/mol
LogP-0.33
Rot. Bonds1

About 1-adamantyl(trimethyl)azanium iodide

1-adamantyl(trimethyl)azanium iodide (PubChem CID 14475645) has the molecular formula C13H24IN and a molecular weight of 321.25 g/mol. Its IUPAC name is 1-adamantyl(trimethyl)azanium iodide.

Molecular Properties

Compound Name1-adamantyl(trimethyl)azanium iodide
PubChem CID14475645
Molecular FormulaC13H24IN
Molecular Weight321.25 g/mol
Exact Mass321.10
IUPAC Name1-adamantyl(trimethyl)azanium iodide
SMILESC[N+](C)(C)C12CC3CC(CC(C3)C1)C2.[I-]
InChIInChI=1S/C13H24N.HI/c1-14(2,3)13-7-10-4-11(8-13)6-12(5-10)9-13;/h10-12H,4-9H2,1-3H3;1H/q+1;/p-1
InChIKeyWBARUWHVLQBVKM-UHFFFAOYSA-M
XLogP-0.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl(trimethyl)azanium iodide?
The IUPAC name of 1-adamantyl(trimethyl)azanium iodide (CID 14475645) is 1-adamantyl(trimethyl)azanium iodide.
What is the SMILES notation for 1-adamantyl(trimethyl)azanium iodide?
The canonical SMILES for 1-adamantyl(trimethyl)azanium iodide is C[N+](C)(C)C12CC3CC(CC(C3)C1)C2.[I-].
What is the InChIKey of 1-adamantyl(trimethyl)azanium iodide?
The InChIKey is WBARUWHVLQBVKM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H24N.HI/c1-14(2,3)13-7-10-4-11(8-13)6-12(5-10)9-13;/h10-12H,4-9H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-adamantyl(trimethyl)azanium iodide?
1-adamantyl(trimethyl)azanium iodide has a molecular weight of 321.25 g/mol, XLogP of -0.33, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl(trimethyl)azanium iodide is sourced from PubChem (CID 14475645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).