methanesulfonate;(NE)-N-(pyridin-1-ium-2-yl(114C)methylidene)hydroxylamine

C7H10N2O4S — CID 135411162

IUPACmethanesulfonate;(NE)-N-(pyridin-1-ium-2-yl(114C)methylidene)hydroxylamine
SMILESCS(=O)(=O)[O-].O/N=[14CH]/c1cccc[nH+]1
InChIInChI=1S/C6H6N2O.CH4O3S/c9-8-5-6-3-1-2-4-7-6;1-5(2,3)4/h1-5,9H;1H3,(H,2,3,4)/b8-5+;/i5+2;
InChIKeyGWEWGZDHMWYXLQ-LXMNLMDRSA-N
MW220.23 g/mol
LogP-0.53
Rot. Bonds1

About methanesulfonate;(NE)-N-(pyridin-1-ium-2-yl(114C)methylidene)hydroxylamine

methanesulfonate;(NE)-N-(pyridin-1-ium-2-yl(114C)methylidene)hydroxylamine (PubChem CID 135411162) has the molecular formula C7H10N2O4S and a molecular weight of 220.23 g/mol. Its IUPAC name is methanesulfonate;(NE)-N-(pyridin-1-ium-2-yl(114C)methylidene)hydroxylamine.

Molecular Properties

Compound Namemethanesulfonate;(NE)-N-(pyridin-1-ium-2-yl(114C)methylidene)hydroxylamine
PubChem CID135411162
Molecular FormulaC7H10N2O4S
Molecular Weight220.23 g/mol
Exact Mass220.04
IUPAC Namemethanesulfonate;(NE)-N-(pyridin-1-ium-2-yl(114C)methylidene)hydroxylamine
SMILESCS(=O)(=O)[O-].O/N=[14CH]/c1cccc[nH+]1
InChIInChI=1S/C6H6N2O.CH4O3S/c9-8-5-6-3-1-2-4-7-6;1-5(2,3)4/h1-5,9H;1H3,(H,2,3,4)/b8-5+;/i5+2;
InChIKeyGWEWGZDHMWYXLQ-LXMNLMDRSA-N
XLogP-0.53
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methanesulfonate;quinolin-1-ium
CID 11521445
ethane;methanesulfonate;naphthalene
CID 91264574
dimethyl(phenyl)sulfanium;methanesulfonate
CID 158678678
4-methylbenzenesulfonate;pyridin-1-ium-2-ol
CID 45157592
2-ethylpyridin-1-ium;trifluoromethanesulfonate
CID 19757466
gold(1+);methanesulfonate;triphenylphosphane
CID 172719682
benzene;ethane;methanesulfonate
CID 90804134
hydrogen sulfate;N-[[4-[(pyridin-1-ium-2-ylamino)methyl]phenyl]methyl]pyridin-1-ium-2-amine;dihydrate
CID 139080211
2,3-dihydro-1H-indene;methanesulfonate
CID 19699408
bis(diphenylazanium);sulfate
CID 23617105
quinolin-1-ium sulfamate
CID 11680206
bis(quinolin-1-ium-8-ol);sulfate
CID 8639

Frequently Asked Questions

What is the IUPAC name of methanesulfonate;(NE)-N-(pyridin-1-ium-2-yl(114C)methylidene)hydroxylamine?
The IUPAC name of methanesulfonate;(NE)-N-(pyridin-1-ium-2-yl(114C)methylidene)hydroxylamine (CID 135411162) is methanesulfonate;(NE)-N-(pyridin-1-ium-2-yl(114C)methylidene)hydroxylamine.
What is the SMILES notation for methanesulfonate;(NE)-N-(pyridin-1-ium-2-yl(114C)methylidene)hydroxylamine?
The canonical SMILES for methanesulfonate;(NE)-N-(pyridin-1-ium-2-yl(114C)methylidene)hydroxylamine is CS(=O)(=O)[O-].O/N=[14CH]/c1cccc[nH+]1.
What is the InChIKey of methanesulfonate;(NE)-N-(pyridin-1-ium-2-yl(114C)methylidene)hydroxylamine?
The InChIKey is GWEWGZDHMWYXLQ-LXMNLMDRSA-N. The full InChI is InChI=1S/C6H6N2O.CH4O3S/c9-8-5-6-3-1-2-4-7-6;1-5(2,3)4/h1-5,9H;1H3,(H,2,3,4)/b8-5+;/i5+2;.
What are the key properties of methanesulfonate;(NE)-N-(pyridin-1-ium-2-yl(114C)methylidene)hydroxylamine?
methanesulfonate;(NE)-N-(pyridin-1-ium-2-yl(114C)methylidene)hydroxylamine has a molecular weight of 220.23 g/mol, XLogP of -0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;(NE)-N-(pyridin-1-ium-2-yl(114C)methylidene)hydroxylamine is sourced from PubChem (CID 135411162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).