3-(2-hydroxy-2-adamantyl)propyl-trimethylazanium

C16H30NO+ — CID 10547717

IUPAC3-(2-hydroxy-2-adamantyl)propyl-trimethylazanium
SMILESC[N+](C)(C)CCCC1(O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H30NO/c1-17(2,3)6-4-5-16(18)14-8-12-7-13(10-14)11-15(16)9-12/h12-15,18H,4-11H2,1-3H3/q+1
InChIKeyFWKBBVMKTDDXGU-UHFFFAOYSA-N
MW252.42 g/mol
LogP2.66
Rot. Bonds4

About 3-(2-hydroxy-2-adamantyl)propyl-trimethylazanium

3-(2-hydroxy-2-adamantyl)propyl-trimethylazanium (PubChem CID 10547717) has the molecular formula C16H30NO+ and a molecular weight of 252.42 g/mol. Its IUPAC name is 3-(2-hydroxy-2-adamantyl)propyl-trimethylazanium.

Molecular Properties

Compound Name3-(2-hydroxy-2-adamantyl)propyl-trimethylazanium
PubChem CID10547717
Molecular FormulaC16H30NO+
Molecular Weight252.42 g/mol
Exact Mass252.23
IUPAC Name3-(2-hydroxy-2-adamantyl)propyl-trimethylazanium
SMILESC[N+](C)(C)CCCC1(O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H30NO/c1-17(2,3)6-4-5-16(18)14-8-12-7-13(10-14)11-15(16)9-12/h12-15,18H,4-11H2,1-3H3/q+1
InChIKeyFWKBBVMKTDDXGU-UHFFFAOYSA-N
XLogP2.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxypropyl)adamantan-2-ol
CID 14913337
2-octyladamantan-2-ol
CID 22603447
2-(4-methoxybutyl)adamantan-2-ol
CID 11586755
3-(2-acetyloxy-2-adamantyl)propyl-trimethylazanium iodide
CID 10835948
4-pentyladamantane-1,4-diol
CID 139814588
2-[(propan-2-ylamino)methyl]adamantan-2-ol
CID 62774121
2-(propylaminomethyl)adamantan-2-ol
CID 62773922
2-[(2-methylpropylamino)methyl]adamantan-2-ol
CID 62774728
4-propyladamantane-1,4-diol
CID 139814586
2-(hydroxymethyl)-3,7-dimethylbicyclo[3.3.1]nonan-2-ol
CID 123715337
3-(1-adamantylmethylamino)propyl-trimethylazanium bromide
CID 171700718
2-[(2-hydroxyethylamino)methyl]adamantan-2-ol chloride
CID 53314508

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-2-adamantyl)propyl-trimethylazanium?
The IUPAC name of 3-(2-hydroxy-2-adamantyl)propyl-trimethylazanium (CID 10547717) is 3-(2-hydroxy-2-adamantyl)propyl-trimethylazanium.
What is the SMILES notation for 3-(2-hydroxy-2-adamantyl)propyl-trimethylazanium?
The canonical SMILES for 3-(2-hydroxy-2-adamantyl)propyl-trimethylazanium is C[N+](C)(C)CCCC1(O)C2CC3CC(C2)CC1C3.
What is the InChIKey of 3-(2-hydroxy-2-adamantyl)propyl-trimethylazanium?
The InChIKey is FWKBBVMKTDDXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30NO/c1-17(2,3)6-4-5-16(18)14-8-12-7-13(10-14)11-15(16)9-12/h12-15,18H,4-11H2,1-3H3/q+1.
What are the key properties of 3-(2-hydroxy-2-adamantyl)propyl-trimethylazanium?
3-(2-hydroxy-2-adamantyl)propyl-trimethylazanium has a molecular weight of 252.42 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-2-adamantyl)propyl-trimethylazanium is sourced from PubChem (CID 10547717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).