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

C12H22ClN3O2 — CID 135705475

IUPAC(NE)-N-[[1-methyl-3-(3-methylpentan-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
SMILESCCC(C)C(C)OCn1cc[n+](C)c1/C=N/O.[Cl-]
InChIInChI=1S/C12H21N3O2.ClH/c1-5-10(2)11(3)17-9-15-7-6-14(4)12(15)8-13-16;/h6-8,10-11H,5,9H2,1-4H3;1H
InChIKeyXJHWCHWUDYDOIT-UHFFFAOYSA-N
MW275.78 g/mol
LogP-1.47
Rot. Bonds6

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

(NE)-N-[[1-methyl-3-(3-methylpentan-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride (PubChem CID 135705475) has the molecular formula C12H22ClN3O2 and a molecular weight of 275.78 g/mol. Its IUPAC name is (NE)-N-[[1-methyl-3-(3-methylpentan-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride.

Molecular Properties

Compound Name(NE)-N-[[1-methyl-3-(3-methylpentan-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
PubChem CID135705475
Molecular FormulaC12H22ClN3O2
Molecular Weight275.78 g/mol
Exact Mass275.14
IUPAC Name(NE)-N-[[1-methyl-3-(3-methylpentan-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
SMILESCCC(C)C(C)OCn1cc[n+](C)c1/C=N/O.[Cl-]
InChIInChI=1S/C12H21N3O2.ClH/c1-5-10(2)11(3)17-9-15-7-6-14(4)12(15)8-13-16;/h6-8,10-11H,5,9H2,1-4H3;1H
InChIKeyXJHWCHWUDYDOIT-UHFFFAOYSA-N
XLogP-1.47
TPSA50.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 5-1.47
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-methyl-3-(3-methylpentan-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
The IUPAC name of (NE)-N-[[1-methyl-3-(3-methylpentan-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride (CID 135705475) is (NE)-N-[[1-methyl-3-(3-methylpentan-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride.
What is the SMILES notation for (NE)-N-[[1-methyl-3-(3-methylpentan-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
The canonical SMILES for (NE)-N-[[1-methyl-3-(3-methylpentan-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride is CCC(C)C(C)OCn1cc[n+](C)c1/C=N/O.[Cl-].
What is the InChIKey of (NE)-N-[[1-methyl-3-(3-methylpentan-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
The InChIKey is XJHWCHWUDYDOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2.ClH/c1-5-10(2)11(3)17-9-15-7-6-14(4)12(15)8-13-16;/h6-8,10-11H,5,9H2,1-4H3;1H.
What are the key properties of (NE)-N-[[1-methyl-3-(3-methylpentan-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
(NE)-N-[[1-methyl-3-(3-methylpentan-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride has a molecular weight of 275.78 g/mol, XLogP of -1.47, 6 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-methylpentan-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride is sourced from PubChem (CID 135705475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).