(NE)-N-[[1-methyl-3-(2-methylsulfonylethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride

C8H14ClN3O3S — CID 135906798

IUPAC(NE)-N-[[1-methyl-3-(2-methylsulfonylethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
SMILESC[n+]1ccn(CCS(C)(=O)=O)c1/C=N/O.[Cl-]
InChIInChI=1S/C8H13N3O3S.ClH/c1-10-3-4-11(8(10)7-9-12)5-6-15(2,13)14;/h3-4,7H,5-6H2,1-2H3;1H
InChIKeyBTWHZLDZQHZODC-UHFFFAOYSA-N
MW267.74 g/mol
LogP-3.83
Rot. Bonds4

About (NE)-N-[[1-methyl-3-(2-methylsulfonylethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride

(NE)-N-[[1-methyl-3-(2-methylsulfonylethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride (PubChem CID 135906798) has the molecular formula C8H14ClN3O3S and a molecular weight of 267.74 g/mol. Its IUPAC name is (NE)-N-[[1-methyl-3-(2-methylsulfonylethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride.

Molecular Properties

Compound Name(NE)-N-[[1-methyl-3-(2-methylsulfonylethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
PubChem CID135906798
Molecular FormulaC8H14ClN3O3S
Molecular Weight267.74 g/mol
Exact Mass267.04
IUPAC Name(NE)-N-[[1-methyl-3-(2-methylsulfonylethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
SMILESC[n+]1ccn(CCS(C)(=O)=O)c1/C=N/O.[Cl-]
InChIInChI=1S/C8H13N3O3S.ClH/c1-10-3-4-11(8(10)7-9-12)5-6-15(2,13)14;/h3-4,7H,5-6H2,1-2H3;1H
InChIKeyBTWHZLDZQHZODC-UHFFFAOYSA-N
XLogP-3.83
TPSA75.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 5-3.83
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Tinidazole
CID 5479
1-Ethyl-3-methylimidazolium methanesulfonate
CID 16211849
1-Ethyl-2,3-dimethylimidazolium triflate
CID 16210995
1H-Imidazole, 1-(2-(ethylsulfonyl)ethyl)-2-methyl-4-nitro-
CID 33007
1-(4-Sulfobutyl)-3-methylimidazolium hydrogen sulfate
CID 11290044
1,3-Dimethylimidazolium methanesulfonate
CID 11412872
N-[2-[2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]ethyl]-N-methylmethanesulfonamide chloride
CID 136100394
2-methyl-1-(2-(methylsulfonyl)ethyl)-5-nitro-1H-imidazole
CID 9991582
1H-Imidazole, 1-(2-(methylsulfinyl)ethyl)-2-nitro-
CID 100483
2-(1H-imidazol-1-yl)ethane-1-sulfonamide
CID 115644278
1-[(1-Ethylimidazol-2-yl)methyl]-2-methyl-4-(3-methylsulfonylpropyl)piperazine
CID 56802168
N-ethyl-N-[3-[2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]propyl]methanesulfonamide chloride
CID 136001939

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-methyl-3-(2-methylsulfonylethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
The IUPAC name of (NE)-N-[[1-methyl-3-(2-methylsulfonylethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride (CID 135906798) is (NE)-N-[[1-methyl-3-(2-methylsulfonylethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride.
What is the SMILES notation for (NE)-N-[[1-methyl-3-(2-methylsulfonylethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
The canonical SMILES for (NE)-N-[[1-methyl-3-(2-methylsulfonylethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride is C[n+]1ccn(CCS(C)(=O)=O)c1/C=N/O.[Cl-].
What is the InChIKey of (NE)-N-[[1-methyl-3-(2-methylsulfonylethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
The InChIKey is BTWHZLDZQHZODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3S.ClH/c1-10-3-4-11(8(10)7-9-12)5-6-15(2,13)14;/h3-4,7H,5-6H2,1-2H3;1H.
What are the key properties of (NE)-N-[[1-methyl-3-(2-methylsulfonylethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
(NE)-N-[[1-methyl-3-(2-methylsulfonylethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride has a molecular weight of 267.74 g/mol, XLogP of -3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-methyl-3-(2-methylsulfonylethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride is sourced from PubChem (CID 135906798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).