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

C11H16N3O2+ — CID 135705448

IUPAC(NE)-N-[[1-methyl-3-(2-methylbut-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine
SMILESC#CC(C)(C)OCn1cc[n+](C)c1/C=N/O
InChIInChI=1S/C11H15N3O2/c1-5-11(2,3)16-9-14-7-6-13(4)10(14)8-12-15/h1,6-8H,9H2,2-4H3/p+1
InChIKeyJTRIDGAEQWBPFN-UHFFFAOYSA-O
MW222.27 g/mol
LogP0.51
Rot. Bonds4

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

(NE)-N-[[1-methyl-3-(2-methylbut-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine (PubChem CID 135705448) has the molecular formula C11H16N3O2+ and a molecular weight of 222.27 g/mol. Its IUPAC name is (NE)-N-[[1-methyl-3-(2-methylbut-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[1-methyl-3-(2-methylbut-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine
PubChem CID135705448
Molecular FormulaC11H16N3O2+
Molecular Weight222.27 g/mol
Exact Mass222.12
IUPAC Name(NE)-N-[[1-methyl-3-(2-methylbut-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine
SMILESC#CC(C)(C)OCn1cc[n+](C)c1/C=N/O
InChIInChI=1S/C11H15N3O2/c1-5-11(2,3)16-9-14-7-6-13(4)10(14)8-12-15/h1,6-8H,9H2,2-4H3/p+1
InChIKeyJTRIDGAEQWBPFN-UHFFFAOYSA-O
XLogP0.51
TPSA50.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 50.51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-methyl-3-(2-methylbut-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[1-methyl-3-(2-methylbut-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine (CID 135705448) is (NE)-N-[[1-methyl-3-(2-methylbut-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[1-methyl-3-(2-methylbut-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[1-methyl-3-(2-methylbut-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine is C#CC(C)(C)OCn1cc[n+](C)c1/C=N/O.
What is the InChIKey of (NE)-N-[[1-methyl-3-(2-methylbut-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine?
The InChIKey is JTRIDGAEQWBPFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H15N3O2/c1-5-11(2,3)16-9-14-7-6-13(4)10(14)8-12-15/h1,6-8H,9H2,2-4H3/p+1.
What are the key properties of (NE)-N-[[1-methyl-3-(2-methylbut-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine?
(NE)-N-[[1-methyl-3-(2-methylbut-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine has a molecular weight of 222.27 g/mol, XLogP of 0.51, 4 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-(2-methylbut-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine is sourced from PubChem (CID 135705448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).