8,13-dimethyl-8-aza-1-azoniatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene;methyl sulfate

C14H24N2O4S — CID 23344253

IUPAC8,13-dimethyl-8-aza-1-azoniatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene;methyl sulfate
SMILESCC1CCCC2=[N+]1CC1=C(CCC1)N2C.COS(=O)(=O)[O-]
InChIInChI=1S/C13H21N2.CH4O4S/c1-10-5-3-8-13-14(2)12-7-4-6-11(12)9-15(10)13;1-5-6(2,3)4/h10H,3-9H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyRGOPXQSLJDQZKV-UHFFFAOYSA-M
MW316.42 g/mol
LogP1.45
Rot. Bonds1

About 8,13-dimethyl-8-aza-1-azoniatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene;methyl sulfate

8,13-dimethyl-8-aza-1-azoniatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene;methyl sulfate (PubChem CID 23344253) has the molecular formula C14H24N2O4S and a molecular weight of 316.42 g/mol. Its IUPAC name is 8,13-dimethyl-8-aza-1-azoniatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene;methyl sulfate.

Molecular Properties

Compound Name8,13-dimethyl-8-aza-1-azoniatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene;methyl sulfate
PubChem CID23344253
Molecular FormulaC14H24N2O4S
Molecular Weight316.42 g/mol
Exact Mass316.15
IUPAC Name8,13-dimethyl-8-aza-1-azoniatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene;methyl sulfate
SMILESCC1CCCC2=[N+]1CC1=C(CCC1)N2C.COS(=O)(=O)[O-]
InChIInChI=1S/C13H21N2.CH4O4S/c1-10-5-3-8-13-14(2)12-7-4-6-11(12)9-15(10)13;1-5-6(2,3)4/h10H,3-9H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyRGOPXQSLJDQZKV-UHFFFAOYSA-M
XLogP1.45
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8,13-dimethyl-8-aza-1-azoniatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene;methyl sulfate?
The IUPAC name of 8,13-dimethyl-8-aza-1-azoniatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene;methyl sulfate (CID 23344253) is 8,13-dimethyl-8-aza-1-azoniatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene;methyl sulfate.
What is the SMILES notation for 8,13-dimethyl-8-aza-1-azoniatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene;methyl sulfate?
The canonical SMILES for 8,13-dimethyl-8-aza-1-azoniatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene;methyl sulfate is CC1CCCC2=[N+]1CC1=C(CCC1)N2C.COS(=O)(=O)[O-].
What is the InChIKey of 8,13-dimethyl-8-aza-1-azoniatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene;methyl sulfate?
The InChIKey is RGOPXQSLJDQZKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H21N2.CH4O4S/c1-10-5-3-8-13-14(2)12-7-4-6-11(12)9-15(10)13;1-5-6(2,3)4/h10H,3-9H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 8,13-dimethyl-8-aza-1-azoniatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene;methyl sulfate?
8,13-dimethyl-8-aza-1-azoniatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene;methyl sulfate has a molecular weight of 316.42 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,13-dimethyl-8-aza-1-azoniatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene;methyl sulfate is sourced from PubChem (CID 23344253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).