1-adamantyl(trimethyl)azanium;hydroxide;hydrate

C13H27NO2 — CID 132987838

IUPAC1-adamantyl(trimethyl)azanium;hydroxide;hydrate
SMILESC[N+](C)(C)C12CC3CC(CC(C3)C1)C2.O.[OH-]
InChIInChI=1S/C13H24N.2H2O/c1-14(2,3)13-7-10-4-11(8-13)6-12(5-10)9-13;;/h10-12H,4-9H2,1-3H3;2*1H2/q+1;;/p-1
InChIKeyKAHFSFDBGXOSMZ-UHFFFAOYSA-M
MW229.36 g/mol
LogP1.66
Rot. Bonds1

About 1-adamantyl(trimethyl)azanium;hydroxide;hydrate

1-adamantyl(trimethyl)azanium;hydroxide;hydrate (PubChem CID 132987838) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 1-adamantyl(trimethyl)azanium;hydroxide;hydrate.

Molecular Properties

Compound Name1-adamantyl(trimethyl)azanium;hydroxide;hydrate
PubChem CID132987838
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name1-adamantyl(trimethyl)azanium;hydroxide;hydrate
SMILESC[N+](C)(C)C12CC3CC(CC(C3)C1)C2.O.[OH-]
InChIInChI=1S/C13H24N.2H2O/c1-14(2,3)13-7-10-4-11(8-13)6-12(5-10)9-13;;/h10-12H,4-9H2,1-3H3;2*1H2/q+1;;/p-1
InChIKeyKAHFSFDBGXOSMZ-UHFFFAOYSA-M
XLogP1.66
TPSA61.50 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 51.66
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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Related Compounds

N,N-dimethyl-1-adamantanamine
CID 19478
Tricyclo(3.3.1.1 3,7)decan-1-aminium, N,N,N-trimethyl-, chloride (1:1)
CID 10966295
Tricyclo(3.3.1.13,7)decan-1-aminium, N,N,N-trimethyl-, hydroxide (1:1)
CID 14475644
1-Adamantyl(trimethyl)ammonium
CID 3010127
CID 5276624
CID 5276624
N,N-dimethyl-2-propan-2-yladamantan-1-amine
CID 71455732
1-Adamantyl(hydroxy)dimethyl-lambda(5)-azane
CID 391735
N,N-diethyladamantan-1-amine
CID 3010119
N,N-dipropyladamantan-1-amine
CID 3010120
2-(1-adamantyl)-N,N-dimethyl-propan-2-amine
CID 3010143
CID 164680682
CID 164680682
(1-Adamantyl)trimethylammonium iodide
CID 14475645

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl(trimethyl)azanium;hydroxide;hydrate?
The IUPAC name of 1-adamantyl(trimethyl)azanium;hydroxide;hydrate (CID 132987838) is 1-adamantyl(trimethyl)azanium;hydroxide;hydrate.
What is the SMILES notation for 1-adamantyl(trimethyl)azanium;hydroxide;hydrate?
The canonical SMILES for 1-adamantyl(trimethyl)azanium;hydroxide;hydrate is C[N+](C)(C)C12CC3CC(CC(C3)C1)C2.O.[OH-].
What is the InChIKey of 1-adamantyl(trimethyl)azanium;hydroxide;hydrate?
The InChIKey is KAHFSFDBGXOSMZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H24N.2H2O/c1-14(2,3)13-7-10-4-11(8-13)6-12(5-10)9-13;;/h10-12H,4-9H2,1-3H3;2*1H2/q+1;;/p-1.
What are the key properties of 1-adamantyl(trimethyl)azanium;hydroxide;hydrate?
1-adamantyl(trimethyl)azanium;hydroxide;hydrate has a molecular weight of 229.36 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl(trimethyl)azanium;hydroxide;hydrate is sourced from PubChem (CID 132987838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).