methyl 10-methylacridin-10-ium-9-carboxylate;methyl sulfate

C17H17NO6S — CID 12813998

IUPACmethyl 10-methylacridin-10-ium-9-carboxylate;methyl sulfate
SMILESCOC(=O)c1c2ccccc2[n+](C)c2ccccc12.COS(=O)(=O)[O-]
InChIInChI=1S/C16H14NO2.CH4O4S/c1-17-13-9-5-3-7-11(13)15(16(18)19-2)12-8-4-6-10-14(12)17;1-5-6(2,3)4/h3-10H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyBRNHJGKQDZPTPZ-UHFFFAOYSA-M
MW363.39 g/mol
LogP1.70
Rot. Bonds2

About methyl 10-methylacridin-10-ium-9-carboxylate;methyl sulfate

methyl 10-methylacridin-10-ium-9-carboxylate;methyl sulfate (PubChem CID 12813998) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is methyl 10-methylacridin-10-ium-9-carboxylate;methyl sulfate.

Molecular Properties

Compound Namemethyl 10-methylacridin-10-ium-9-carboxylate;methyl sulfate
PubChem CID12813998
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Namemethyl 10-methylacridin-10-ium-9-carboxylate;methyl sulfate
SMILESCOC(=O)c1c2ccccc2[n+](C)c2ccccc12.COS(=O)(=O)[O-]
InChIInChI=1S/C16H14NO2.CH4O4S/c1-17-13-9-5-3-7-11(13)15(16(18)19-2)12-8-4-6-10-14(12)17;1-5-6(2,3)4/h3-10H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyBRNHJGKQDZPTPZ-UHFFFAOYSA-M
XLogP1.70
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 10-methylacridin-10-ium-9-carboxylate;methyl sulfate?
The IUPAC name of methyl 10-methylacridin-10-ium-9-carboxylate;methyl sulfate (CID 12813998) is methyl 10-methylacridin-10-ium-9-carboxylate;methyl sulfate.
What is the SMILES notation for methyl 10-methylacridin-10-ium-9-carboxylate;methyl sulfate?
The canonical SMILES for methyl 10-methylacridin-10-ium-9-carboxylate;methyl sulfate is COC(=O)c1c2ccccc2[n+](C)c2ccccc12.COS(=O)(=O)[O-].
What is the InChIKey of methyl 10-methylacridin-10-ium-9-carboxylate;methyl sulfate?
The InChIKey is BRNHJGKQDZPTPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14NO2.CH4O4S/c1-17-13-9-5-3-7-11(13)15(16(18)19-2)12-8-4-6-10-14(12)17;1-5-6(2,3)4/h3-10H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methyl 10-methylacridin-10-ium-9-carboxylate;methyl sulfate?
methyl 10-methylacridin-10-ium-9-carboxylate;methyl sulfate has a molecular weight of 363.39 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-methylacridin-10-ium-9-carboxylate;methyl sulfate is sourced from PubChem (CID 12813998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).