sodium;3,5-dimethyladamantan-1-amine;hydride;sulfurous acid

C12H24NNaO3S — CID 175535106

IUPACsodium;3,5-dimethyladamantan-1-amine;hydride;sulfurous acid
SMILESCC12CC3CC(C)(C1)CC(N)(C3)C2.O=S(O)O.[H-].[Na+]
InChIInChI=1S/C12H21N.Na.H2O3S.H/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10;;1-4(2)3;/h9H,3-8,13H2,1-2H3;;(H2,1,2,3);/q;+1;;-1
InChIKeyCEBAWMCBUXZENL-UHFFFAOYSA-N
MW285.38 g/mol
LogP-0.51
Rot. Bonds

About sodium;3,5-dimethyladamantan-1-amine;hydride;sulfurous acid

sodium;3,5-dimethyladamantan-1-amine;hydride;sulfurous acid (PubChem CID 175535106) has the molecular formula C12H24NNaO3S and a molecular weight of 285.38 g/mol. Its IUPAC name is sodium;3,5-dimethyladamantan-1-amine;hydride;sulfurous acid.

Molecular Properties

Compound Namesodium;3,5-dimethyladamantan-1-amine;hydride;sulfurous acid
PubChem CID175535106
Molecular FormulaC12H24NNaO3S
Molecular Weight285.38 g/mol
Exact Mass285.14
IUPAC Namesodium;3,5-dimethyladamantan-1-amine;hydride;sulfurous acid
SMILESCC12CC3CC(C)(C1)CC(N)(C3)C2.O=S(O)O.[H-].[Na+]
InChIInChI=1S/C12H21N.Na.H2O3S.H/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10;;1-4(2)3;/h9H,3-8,13H2,1-2H3;;(H2,1,2,3);/q;+1;;-1
InChIKeyCEBAWMCBUXZENL-UHFFFAOYSA-N
XLogP-0.51
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;3,5-dimethyladamantan-1-amine;hydride;sulfurous acid?
The IUPAC name of sodium;3,5-dimethyladamantan-1-amine;hydride;sulfurous acid (CID 175535106) is sodium;3,5-dimethyladamantan-1-amine;hydride;sulfurous acid.
What is the SMILES notation for sodium;3,5-dimethyladamantan-1-amine;hydride;sulfurous acid?
The canonical SMILES for sodium;3,5-dimethyladamantan-1-amine;hydride;sulfurous acid is CC12CC3CC(C)(C1)CC(N)(C3)C2.O=S(O)O.[H-].[Na+].
What is the InChIKey of sodium;3,5-dimethyladamantan-1-amine;hydride;sulfurous acid?
The InChIKey is CEBAWMCBUXZENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N.Na.H2O3S.H/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10;;1-4(2)3;/h9H,3-8,13H2,1-2H3;;(H2,1,2,3);/q;+1;;-1.
What are the key properties of sodium;3,5-dimethyladamantan-1-amine;hydride;sulfurous acid?
sodium;3,5-dimethyladamantan-1-amine;hydride;sulfurous acid has a molecular weight of 285.38 g/mol, XLogP of -0.51, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3,5-dimethyladamantan-1-amine;hydride;sulfurous acid is sourced from PubChem (CID 175535106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).