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

C11H16ClN3O2 — CID 135705503

IUPAC(NE)-N-[[1-methyl-3-(pent-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
SMILESCC#CC(C)OCn1cc[n+](C)c1/C=N/O.[Cl-]
InChIInChI=1S/C11H15N3O2.ClH/c1-4-5-10(2)16-9-14-7-6-13(3)11(14)8-12-15;/h6-8,10H,9H2,1-3H3;1H
InChIKeyXKLYQBXMHFCSMP-UHFFFAOYSA-N
MW257.72 g/mol
LogP-2.49
Rot. Bonds4

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

(NE)-N-[[1-methyl-3-(pent-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride (PubChem CID 135705503) has the molecular formula C11H16ClN3O2 and a molecular weight of 257.72 g/mol. Its IUPAC name is (NE)-N-[[1-methyl-3-(pent-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride.

Molecular Properties

Compound Name(NE)-N-[[1-methyl-3-(pent-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
PubChem CID135705503
Molecular FormulaC11H16ClN3O2
Molecular Weight257.72 g/mol
Exact Mass257.09
IUPAC Name(NE)-N-[[1-methyl-3-(pent-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
SMILESCC#CC(C)OCn1cc[n+](C)c1/C=N/O.[Cl-]
InChIInChI=1S/C11H15N3O2.ClH/c1-4-5-10(2)16-9-14-7-6-13(3)11(14)8-12-15;/h6-8,10H,9H2,1-3H3;1H
InChIKeyXKLYQBXMHFCSMP-UHFFFAOYSA-N
XLogP-2.49
TPSA50.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 5-2.49
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-(pent-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
The IUPAC name of (NE)-N-[[1-methyl-3-(pent-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride (CID 135705503) is (NE)-N-[[1-methyl-3-(pent-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride.
What is the SMILES notation for (NE)-N-[[1-methyl-3-(pent-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
The canonical SMILES for (NE)-N-[[1-methyl-3-(pent-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride is CC#CC(C)OCn1cc[n+](C)c1/C=N/O.[Cl-].
What is the InChIKey of (NE)-N-[[1-methyl-3-(pent-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
The InChIKey is XKLYQBXMHFCSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2.ClH/c1-4-5-10(2)16-9-14-7-6-13(3)11(14)8-12-15;/h6-8,10H,9H2,1-3H3;1H.
What are the key properties of (NE)-N-[[1-methyl-3-(pent-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
(NE)-N-[[1-methyl-3-(pent-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride has a molecular weight of 257.72 g/mol, XLogP of -2.49, 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-(pent-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride is sourced from PubChem (CID 135705503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).