1-adamantyl(trimethyl)azanium sulfite

C13H24NO3S- — CID 118193000

IUPAC1-adamantyl(trimethyl)azanium sulfite
SMILESC[N+](C)(C)C12CC3CC(CC(C3)C1)C2.O=S([O-])[O-]
InChIInChI=1S/C13H24N.H2O3S/c1-14(2,3)13-7-10-4-11(8-13)6-12(5-10)9-13;1-4(2)3/h10-12H,4-9H2,1-3H3;(H2,1,2,3)/q+1;/p-2
InChIKeyKRWXVKFTMHZONG-UHFFFAOYSA-L
MW274.41 g/mol
LogP1.66
Rot. Bonds1

About 1-adamantyl(trimethyl)azanium sulfite

1-adamantyl(trimethyl)azanium sulfite (PubChem CID 118193000) has the molecular formula C13H24NO3S- and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-adamantyl(trimethyl)azanium sulfite.

Molecular Properties

Compound Name1-adamantyl(trimethyl)azanium sulfite
PubChem CID118193000
Molecular FormulaC13H24NO3S-
Molecular Weight274.41 g/mol
Exact Mass274.15
IUPAC Name1-adamantyl(trimethyl)azanium sulfite
SMILESC[N+](C)(C)C12CC3CC(CC(C3)C1)C2.O=S([O-])[O-]
InChIInChI=1S/C13H24N.H2O3S/c1-14(2,3)13-7-10-4-11(8-13)6-12(5-10)9-13;1-4(2)3/h10-12H,4-9H2,1-3H3;(H2,1,2,3)/q+1;/p-2
InChIKeyKRWXVKFTMHZONG-UHFFFAOYSA-L
XLogP1.66
TPSA63.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl(trimethyl)azanium sulfite?
The IUPAC name of 1-adamantyl(trimethyl)azanium sulfite (CID 118193000) is 1-adamantyl(trimethyl)azanium sulfite.
What is the SMILES notation for 1-adamantyl(trimethyl)azanium sulfite?
The canonical SMILES for 1-adamantyl(trimethyl)azanium sulfite is C[N+](C)(C)C12CC3CC(CC(C3)C1)C2.O=S([O-])[O-].
What is the InChIKey of 1-adamantyl(trimethyl)azanium sulfite?
The InChIKey is KRWXVKFTMHZONG-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H24N.H2O3S/c1-14(2,3)13-7-10-4-11(8-13)6-12(5-10)9-13;1-4(2)3/h10-12H,4-9H2,1-3H3;(H2,1,2,3)/q+1;/p-2.
What are the key properties of 1-adamantyl(trimethyl)azanium sulfite?
1-adamantyl(trimethyl)azanium sulfite has a molecular weight of 274.41 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl(trimethyl)azanium sulfite is sourced from PubChem (CID 118193000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).