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

C11H18ClN3O2 — CID 135705465

IUPAC(NE)-N-[[1-methyl-3-(3-methylbut-2-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
SMILESCC(C)=CCOCn1cc[n+](C)c1/C=N/O.[Cl-]
InChIInChI=1S/C11H17N3O2.ClH/c1-10(2)4-7-16-9-14-6-5-13(3)11(14)8-12-15;/h4-6,8H,7,9H2,1-3H3;1H
InChIKeyFOHLYNDRVFUEKW-UHFFFAOYSA-N
MW259.74 g/mol
LogP-1.93
Rot. Bonds5

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

(NE)-N-[[1-methyl-3-(3-methylbut-2-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride (PubChem CID 135705465) has the molecular formula C11H18ClN3O2 and a molecular weight of 259.74 g/mol. Its IUPAC name is (NE)-N-[[1-methyl-3-(3-methylbut-2-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride.

Molecular Properties

Compound Name(NE)-N-[[1-methyl-3-(3-methylbut-2-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
PubChem CID135705465
Molecular FormulaC11H18ClN3O2
Molecular Weight259.74 g/mol
Exact Mass259.11
IUPAC Name(NE)-N-[[1-methyl-3-(3-methylbut-2-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
SMILESCC(C)=CCOCn1cc[n+](C)c1/C=N/O.[Cl-]
InChIInChI=1S/C11H17N3O2.ClH/c1-10(2)4-7-16-9-14-6-5-13(3)11(14)8-12-15;/h4-6,8H,7,9H2,1-3H3;1H
InChIKeyFOHLYNDRVFUEKW-UHFFFAOYSA-N
XLogP-1.93
TPSA50.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 5-1.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(NZ)-N-[[1-methyl-3-[[(Z)-pent-2-enoxy]methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 135612730
(NE)-N-[[1-(ethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine
CID 135705450
(NE)-N-[[1-methyl-3-(3-methylbut-3-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 135705467
(NE)-N-[[1-(buta-2,3-dienoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine
CID 135705398
(NZ)-N-[[1-[(E)-4-[2-[(Z)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]but-2-enyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine
CID 135589978
(NE)-N-[[1-[(4-fluorophenyl)methoxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
CID 135789875
(NZ)-N-[[1-methyl-3-(pent-4-ynoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 135770456
(NE)-N-[[1-methyl-3-[(2-methyl-2-nitropropoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 135618695
(NZ)-N-[[1-(3,3-dimethylbutan-2-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
CID 135770186
(NZ)-N-[[1-(but-3-yn-2-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
CID 135770440
(NZ)-N-[[1-methyl-3-(3-methylpentan-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine
CID 135764780
(NZ)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine
CID 135764922

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-methyl-3-(3-methylbut-2-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
The IUPAC name of (NE)-N-[[1-methyl-3-(3-methylbut-2-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride (CID 135705465) is (NE)-N-[[1-methyl-3-(3-methylbut-2-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride.
What is the SMILES notation for (NE)-N-[[1-methyl-3-(3-methylbut-2-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
The canonical SMILES for (NE)-N-[[1-methyl-3-(3-methylbut-2-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride is CC(C)=CCOCn1cc[n+](C)c1/C=N/O.[Cl-].
What is the InChIKey of (NE)-N-[[1-methyl-3-(3-methylbut-2-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
The InChIKey is FOHLYNDRVFUEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2.ClH/c1-10(2)4-7-16-9-14-6-5-13(3)11(14)8-12-15;/h4-6,8H,7,9H2,1-3H3;1H.
What are the key properties of (NE)-N-[[1-methyl-3-(3-methylbut-2-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
(NE)-N-[[1-methyl-3-(3-methylbut-2-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride has a molecular weight of 259.74 g/mol, XLogP of -1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-methyl-3-(3-methylbut-2-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride is sourced from PubChem (CID 135705465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).