bis(1-adamantyl(trimethyl)azanium);sulfate

C26H48N2O4S — CID 67016445

IUPACbis(1-adamantyl(trimethyl)azanium);sulfate
SMILESC[N+](C)(C)C12CC3CC(CC(C3)C1)C2.C[N+](C)(C)C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])[O-]
InChIInChI=1S/2C13H24N.H2O4S/c2*1-14(2,3)13-7-10-4-11(8-13)6-12(5-10)9-13;1-5(2,3)4/h2*10-12H,4-9H2,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyAOCBYTWGHBVWRJ-UHFFFAOYSA-L
MW484.75 g/mol
LogP3.98
Rot. Bonds2

About bis(1-adamantyl(trimethyl)azanium);sulfate

bis(1-adamantyl(trimethyl)azanium);sulfate (PubChem CID 67016445) has the molecular formula C26H48N2O4S and a molecular weight of 484.75 g/mol. Its IUPAC name is bis(1-adamantyl(trimethyl)azanium);sulfate.

Molecular Properties

Compound Namebis(1-adamantyl(trimethyl)azanium);sulfate
PubChem CID67016445
Molecular FormulaC26H48N2O4S
Molecular Weight484.75 g/mol
Exact Mass484.33
IUPAC Namebis(1-adamantyl(trimethyl)azanium);sulfate
SMILESC[N+](C)(C)C12CC3CC(CC(C3)C1)C2.C[N+](C)(C)C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])[O-]
InChIInChI=1S/2C13H24N.H2O4S/c2*1-14(2,3)13-7-10-4-11(8-13)6-12(5-10)9-13;1-5(2,3)4/h2*10-12H,4-9H2,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyAOCBYTWGHBVWRJ-UHFFFAOYSA-L
XLogP3.98
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.75
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-adamantyl(trimethyl)azanium;hydroxide;hydrate
CID 132987838
1-adamantyl-ethyl-dimethylazanium
CID 53482641
2-(1-adamantylsulfonyl)ethanesulfonate
CID 156663629
3-(1-adamantyl)-3-oxopropane-1-sulfonate
CID 156663669
(R)-1-adamantyl(hydroxy)methanesulfonate
CID 8741597
1-adamantyl(triethyl)azanium hydroxide
CID 53482582
lithium adamantan-1-olate
CID 23682470
sodium 1-adamantyl(hydroxy)methanesulfonate
CID 5130761
N-(1-adamantyl)methanesulfonamide
CID 2932031
1-(2-methylsulfonylpropyl)adamantane
CID 157095004
azane;N,N-dimethylmethanamine oxide;iron(2+);sulfate
CID 172725164
2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2,2-difluoroethanesulfonic acid
CID 155471210

Frequently Asked Questions

What is the IUPAC name of bis(1-adamantyl(trimethyl)azanium);sulfate?
The IUPAC name of bis(1-adamantyl(trimethyl)azanium);sulfate (CID 67016445) is bis(1-adamantyl(trimethyl)azanium);sulfate.
What is the SMILES notation for bis(1-adamantyl(trimethyl)azanium);sulfate?
The canonical SMILES for bis(1-adamantyl(trimethyl)azanium);sulfate is C[N+](C)(C)C12CC3CC(CC(C3)C1)C2.C[N+](C)(C)C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])[O-].
What is the InChIKey of bis(1-adamantyl(trimethyl)azanium);sulfate?
The InChIKey is AOCBYTWGHBVWRJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H24N.H2O4S/c2*1-14(2,3)13-7-10-4-11(8-13)6-12(5-10)9-13;1-5(2,3)4/h2*10-12H,4-9H2,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(1-adamantyl(trimethyl)azanium);sulfate?
bis(1-adamantyl(trimethyl)azanium);sulfate has a molecular weight of 484.75 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-adamantyl(trimethyl)azanium);sulfate is sourced from PubChem (CID 67016445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).