methanesulfonate;1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyridin-1-ium

C12H16N4O5S — CID 45112467

IUPACmethanesulfonate;1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyridin-1-ium
SMILESCS(=O)(=O)[O-].Cc1ncc([N+](=O)[O-])n1CC[n+]1ccccc1
InChIInChI=1S/C11H13N4O2.CH4O3S/c1-10-12-9-11(15(16)17)14(10)8-7-13-5-3-2-4-6-13;1-5(2,3)4/h2-6,9H,7-8H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeySRFKMNSJYJQTMI-UHFFFAOYSA-M
MW328.35 g/mol
LogP0.25
Rot. Bonds4

About methanesulfonate;1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyridin-1-ium

methanesulfonate;1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyridin-1-ium (PubChem CID 45112467) has the molecular formula C12H16N4O5S and a molecular weight of 328.35 g/mol. Its IUPAC name is methanesulfonate;1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyridin-1-ium.

Molecular Properties

Compound Namemethanesulfonate;1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyridin-1-ium
PubChem CID45112467
Molecular FormulaC12H16N4O5S
Molecular Weight328.35 g/mol
Exact Mass328.08
IUPAC Namemethanesulfonate;1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyridin-1-ium
SMILESCS(=O)(=O)[O-].Cc1ncc([N+](=O)[O-])n1CC[n+]1ccccc1
InChIInChI=1S/C11H13N4O2.CH4O3S/c1-10-12-9-11(15(16)17)14(10)8-7-13-5-3-2-4-6-13;1-5(2,3)4/h2-6,9H,7-8H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeySRFKMNSJYJQTMI-UHFFFAOYSA-M
XLogP0.25
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonate;1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyridin-1-ium?
The IUPAC name of methanesulfonate;1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyridin-1-ium (CID 45112467) is methanesulfonate;1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyridin-1-ium.
What is the SMILES notation for methanesulfonate;1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyridin-1-ium?
The canonical SMILES for methanesulfonate;1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyridin-1-ium is CS(=O)(=O)[O-].Cc1ncc([N+](=O)[O-])n1CC[n+]1ccccc1.
What is the InChIKey of methanesulfonate;1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyridin-1-ium?
The InChIKey is SRFKMNSJYJQTMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13N4O2.CH4O3S/c1-10-12-9-11(15(16)17)14(10)8-7-13-5-3-2-4-6-13;1-5(2,3)4/h2-6,9H,7-8H2,1H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methanesulfonate;1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyridin-1-ium?
methanesulfonate;1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyridin-1-ium has a molecular weight of 328.35 g/mol, XLogP of 0.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyridin-1-ium is sourced from PubChem (CID 45112467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).