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

C11H16N3O2+ — CID 135770445

IUPAC(NZ)-N-[[1-methyl-3-(pent-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine
SMILESCC#CC(C)OCn1cc[n+](C)c1/C=N\O
InChIInChI=1S/C11H15N3O2/c1-4-5-10(2)16-9-14-7-6-13(3)11(14)8-12-15/h6-8,10H,9H2,1-3H3/p+1
InChIKeyCZBKQGAZZJGKKI-UHFFFAOYSA-O
MW222.27 g/mol
LogP0.51
Rot. Bonds4

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

(NZ)-N-[[1-methyl-3-(pent-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine (PubChem CID 135770445) has the molecular formula C11H16N3O2+ and a molecular weight of 222.27 g/mol. Its IUPAC name is (NZ)-N-[[1-methyl-3-(pent-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[[1-methyl-3-(pent-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine
PubChem CID135770445
Molecular FormulaC11H16N3O2+
Molecular Weight222.27 g/mol
Exact Mass222.12
IUPAC Name(NZ)-N-[[1-methyl-3-(pent-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine
SMILESCC#CC(C)OCn1cc[n+](C)c1/C=N\O
InChIInChI=1S/C11H15N3O2/c1-4-5-10(2)16-9-14-7-6-13(3)11(14)8-12-15/h6-8,10H,9H2,1-3H3/p+1
InChIKeyCZBKQGAZZJGKKI-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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Related Compounds

(NE)-N-[[1-methyl-3-(pent-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 135705503
(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-(3,3-dimethylbutan-2-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
CID 135770186
(NE)-N-[[1-methyl-3-(3-methylpent-4-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 135705477
(NE)-N-[[1-(hex-1-yn-3-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
CID 135705461
(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-methyl-3-(3-methylbut-2-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 135705465
(NZ)-N-[[1-methyl-3-[[(Z)-pent-2-enoxy]methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 135612730

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[[1-methyl-3-(pent-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[[1-methyl-3-(pent-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine (CID 135770445) is (NZ)-N-[[1-methyl-3-(pent-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[[1-methyl-3-(pent-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[[1-methyl-3-(pent-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine is CC#CC(C)OCn1cc[n+](C)c1/C=N\O.
What is the InChIKey of (NZ)-N-[[1-methyl-3-(pent-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine?
The InChIKey is CZBKQGAZZJGKKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H15N3O2/c1-4-5-10(2)16-9-14-7-6-13(3)11(14)8-12-15/h6-8,10H,9H2,1-3H3/p+1.
What are the key properties of (NZ)-N-[[1-methyl-3-(pent-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine?
(NZ)-N-[[1-methyl-3-(pent-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 (NZ)-N-[[1-methyl-3-(pent-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine is sourced from PubChem (CID 135770445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).