(NE)-N-[[1-(2,2-dimethylpentan-3-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride

C13H24ClN3O2 — CID 135705443

IUPAC(NE)-N-[[1-(2,2-dimethylpentan-3-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
SMILESCCC(OCn1cc[n+](C)c1/C=N/O)C(C)(C)C.[Cl-]
InChIInChI=1S/C13H23N3O2.ClH/c1-6-11(13(2,3)4)18-10-16-8-7-15(5)12(16)9-14-17;/h7-9,11H,6,10H2,1-5H3;1H
InChIKeyQWMBSXDIPFJRHD-UHFFFAOYSA-N
MW289.81 g/mol
LogP-1.08
Rot. Bonds5

About (NE)-N-[[1-(2,2-dimethylpentan-3-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride

(NE)-N-[[1-(2,2-dimethylpentan-3-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride (PubChem CID 135705443) has the molecular formula C13H24ClN3O2 and a molecular weight of 289.81 g/mol. Its IUPAC name is (NE)-N-[[1-(2,2-dimethylpentan-3-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride.

Molecular Properties

Compound Name(NE)-N-[[1-(2,2-dimethylpentan-3-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
PubChem CID135705443
Molecular FormulaC13H24ClN3O2
Molecular Weight289.81 g/mol
Exact Mass289.16
IUPAC Name(NE)-N-[[1-(2,2-dimethylpentan-3-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
SMILESCCC(OCn1cc[n+](C)c1/C=N/O)C(C)(C)C.[Cl-]
InChIInChI=1S/C13H23N3O2.ClH/c1-6-11(13(2,3)4)18-10-16-8-7-15(5)12(16)9-14-17;/h7-9,11H,6,10H2,1-5H3;1H
InChIKeyQWMBSXDIPFJRHD-UHFFFAOYSA-N
XLogP-1.08
TPSA50.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 5-1.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-(2,2-dimethylpentan-3-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?
The IUPAC name of (NE)-N-[[1-(2,2-dimethylpentan-3-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride (CID 135705443) is (NE)-N-[[1-(2,2-dimethylpentan-3-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride.
What is the SMILES notation for (NE)-N-[[1-(2,2-dimethylpentan-3-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?
The canonical SMILES for (NE)-N-[[1-(2,2-dimethylpentan-3-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride is CCC(OCn1cc[n+](C)c1/C=N/O)C(C)(C)C.[Cl-].
What is the InChIKey of (NE)-N-[[1-(2,2-dimethylpentan-3-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?
The InChIKey is QWMBSXDIPFJRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2.ClH/c1-6-11(13(2,3)4)18-10-16-8-7-15(5)12(16)9-14-17;/h7-9,11H,6,10H2,1-5H3;1H.
What are the key properties of (NE)-N-[[1-(2,2-dimethylpentan-3-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?
(NE)-N-[[1-(2,2-dimethylpentan-3-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride has a molecular weight of 289.81 g/mol, XLogP of -1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-(2,2-dimethylpentan-3-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride is sourced from PubChem (CID 135705443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).