2-adamantyl(trimethyl)azanium;methanesulfonate

C14H27NO3S — CID 139410770

IUPAC2-adamantyl(trimethyl)azanium;methanesulfonate
SMILESCS(=O)(=O)[O-].C[N+](C)(C)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H24N.CH4O3S/c1-14(2,3)13-11-5-9-4-10(7-11)8-12(13)6-9;1-5(2,3)4/h9-13H,4-8H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyRAMHHBAUVJXSOZ-UHFFFAOYSA-M
MW289.44 g/mol
LogP1.68
Rot. Bonds1

About 2-adamantyl(trimethyl)azanium;methanesulfonate

2-adamantyl(trimethyl)azanium;methanesulfonate (PubChem CID 139410770) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is 2-adamantyl(trimethyl)azanium;methanesulfonate.

Molecular Properties

Compound Name2-adamantyl(trimethyl)azanium;methanesulfonate
PubChem CID139410770
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Name2-adamantyl(trimethyl)azanium;methanesulfonate
SMILESCS(=O)(=O)[O-].C[N+](C)(C)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H24N.CH4O3S/c1-14(2,3)13-11-5-9-4-10(7-11)8-12(13)6-9;1-5(2,3)4/h9-13H,4-8H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyRAMHHBAUVJXSOZ-UHFFFAOYSA-M
XLogP1.68
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-adamantyl(trimethyl)azanium;methanesulfonate?
The IUPAC name of 2-adamantyl(trimethyl)azanium;methanesulfonate (CID 139410770) is 2-adamantyl(trimethyl)azanium;methanesulfonate.
What is the SMILES notation for 2-adamantyl(trimethyl)azanium;methanesulfonate?
The canonical SMILES for 2-adamantyl(trimethyl)azanium;methanesulfonate is CS(=O)(=O)[O-].C[N+](C)(C)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-adamantyl(trimethyl)azanium;methanesulfonate?
The InChIKey is RAMHHBAUVJXSOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H24N.CH4O3S/c1-14(2,3)13-11-5-9-4-10(7-11)8-12(13)6-9;1-5(2,3)4/h9-13H,4-8H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 2-adamantyl(trimethyl)azanium;methanesulfonate?
2-adamantyl(trimethyl)azanium;methanesulfonate has a molecular weight of 289.44 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl(trimethyl)azanium;methanesulfonate is sourced from PubChem (CID 139410770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).