10-methylacridin-10-ium;methyl sulfate

C15H15NO4S — CID 15859739

IUPAC10-methylacridin-10-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[n+]1c2ccccc2cc2ccccc21
InChIInChI=1S/C14H12N.CH4O4S/c1-15-13-8-4-2-6-11(13)10-12-7-3-5-9-14(12)15;1-5-6(2,3)4/h2-10H,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyDVOXVUAOBKXFHG-UHFFFAOYSA-M
MW305.36 g/mol
LogP1.91
Rot. Bonds1

About 10-methylacridin-10-ium;methyl sulfate

10-methylacridin-10-ium;methyl sulfate (PubChem CID 15859739) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 10-methylacridin-10-ium;methyl sulfate.

Molecular Properties

Compound Name10-methylacridin-10-ium;methyl sulfate
PubChem CID15859739
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name10-methylacridin-10-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[n+]1c2ccccc2cc2ccccc21
InChIInChI=1S/C14H12N.CH4O4S/c1-15-13-8-4-2-6-11(13)10-12-7-3-5-9-14(12)15;1-5-6(2,3)4/h2-10H,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyDVOXVUAOBKXFHG-UHFFFAOYSA-M
XLogP1.91
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'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 10-methylacridin-10-ium;methyl sulfate?
The IUPAC name of 10-methylacridin-10-ium;methyl sulfate (CID 15859739) is 10-methylacridin-10-ium;methyl sulfate.
What is the SMILES notation for 10-methylacridin-10-ium;methyl sulfate?
The canonical SMILES for 10-methylacridin-10-ium;methyl sulfate is COS(=O)(=O)[O-].C[n+]1c2ccccc2cc2ccccc21.
What is the InChIKey of 10-methylacridin-10-ium;methyl sulfate?
The InChIKey is DVOXVUAOBKXFHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12N.CH4O4S/c1-15-13-8-4-2-6-11(13)10-12-7-3-5-9-14(12)15;1-5-6(2,3)4/h2-10H,1H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 10-methylacridin-10-ium;methyl sulfate?
10-methylacridin-10-ium;methyl sulfate has a molecular weight of 305.36 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methylacridin-10-ium;methyl sulfate is sourced from PubChem (CID 15859739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).