(NE)-N-[(1-benzyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine

C12H14N3O+ — CID 135524592

IUPAC(NE)-N-[(1-benzyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine
SMILESC[n+]1ccn(Cc2ccccc2)c1/C=N/O
InChIInChI=1S/C12H13N3O/c1-14-7-8-15(12(14)9-13-16)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3/p+1
InChIKeyATZZOMOIYARQEI-UHFFFAOYSA-O
MW216.26 g/mol
LogP1.17
Rot. Bonds3

About (NE)-N-[(1-benzyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine

(NE)-N-[(1-benzyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine (PubChem CID 135524592) has the molecular formula C12H14N3O+ and a molecular weight of 216.26 g/mol. Its IUPAC name is (NE)-N-[(1-benzyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(1-benzyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine
PubChem CID135524592
Molecular FormulaC12H14N3O+
Molecular Weight216.26 g/mol
Exact Mass216.11
IUPAC Name(NE)-N-[(1-benzyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine
SMILESC[n+]1ccn(Cc2ccccc2)c1/C=N/O
InChIInChI=1S/C12H13N3O/c1-14-7-8-15(12(14)9-13-16)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3/p+1
InChIKeyATZZOMOIYARQEI-UHFFFAOYSA-O
XLogP1.17
TPSA41.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

(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
(NZ)-N-[[1-[6-[2-[(Z)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]hexyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine dibromide
CID 135678169
(NE)-N-[[1-(ethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine
CID 135705450
N-[(1-methyl-3-tetradecylimidazol-1-ium-2-yl)methylidene]hydroxylamine
CID 137240541
N-[(1-methyl-3-pentylimidazol-1-ium-2-yl)methylidene]hydroxylamine iodide
CID 144831504
N-[(1-hexadecyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine bromide
CID 137240543
(NE)-N-[[1-[(4-fluorophenyl)methoxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
CID 135789875
(NZ)-N-[[1-benzyl-3-[[3-benzyl-2-[(Z)-hydroxyiminomethyl]imidazol-3-ium-1-yl]methoxymethyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine diiodide
CID 135572193
1-(1-benzyl-3-methylimidazol-3-ium-2-yl)sulfanylpropan-2-one
CID 15165857
(NE)-N-[[1-methyl-3-(3-methylbut-2-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 135705465
(NZ)-N-[(1-hex-5-ynyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine chloride
CID 135770425
(NZ)-N-[[1-methyl-3-(3-methylpentan-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine
CID 135764780

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(1-benzyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(1-benzyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine (CID 135524592) is (NE)-N-[(1-benzyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(1-benzyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(1-benzyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine is C[n+]1ccn(Cc2ccccc2)c1/C=N/O.
What is the InChIKey of (NE)-N-[(1-benzyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine?
The InChIKey is ATZZOMOIYARQEI-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13N3O/c1-14-7-8-15(12(14)9-13-16)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3/p+1.
What are the key properties of (NE)-N-[(1-benzyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine?
(NE)-N-[(1-benzyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine has a molecular weight of 216.26 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(1-benzyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine is sourced from PubChem (CID 135524592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).