(NZ)-N-[[1-benzyl-3-[[3-benzyl-2-[(Z)-hydroxyiminomethyl]imidazol-3-ium-1-yl]methoxymethyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine diiodide

C24H26I2N6O3 — CID 135572193

About (NZ)-N-[[1-benzyl-3-[[3-benzyl-2-[(Z)-hydroxyiminomethyl]imidazol-3-ium-1-yl]methoxymethyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine diiodide

(NZ)-N-[[1-benzyl-3-[[3-benzyl-2-[(Z)-hydroxyiminomethyl]imidazol-3-ium-1-yl]methoxymethyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine diiodide (PubChem CID 135572193) has the molecular formula C24H26I2N6O3 and a molecular weight of 700.32 g/mol. Its IUPAC name is (NZ)-N-[[1-benzyl-3-[[3-benzyl-2-[(Z)-hydroxyiminomethyl]imidazol-3-ium-1-yl]methoxymethyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine diiodide.

Molecular Properties

• Compound Name: (NZ)-N-[[1-benzyl-3-[[3-benzyl-2-[(Z)-hydroxyiminomethyl]imidazol-3-ium-1-yl]methoxymethyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine diiodide
• PubChem CID: 135572193
• Molecular Formula: C24H26I2N6O3
• Molecular Weight: 700.32 g/mol
• Exact Mass: 700.02
• IUPAC Name: (NZ)-N-[[1-benzyl-3-[[3-benzyl-2-[(Z)-hydroxyiminomethyl]imidazol-3-ium-1-yl]methoxymethyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine diiodide
• SMILES: O/N=C\c1n(COCn2cc[n+](Cc3ccccc3)c2/C=N\O)cc[n+]1Cc1ccccc1.[I-].[I-]
• InChI: InChI=1S/C24H24N6O3.2HI/c31-25-15-23-27(17-21-7-3-1-4-8-21)11-13-29(23)19-33-20-30-14-12-28(24(30)16-26-32)18-22-9-5-2-6-10-22;;/h1-16H,17-20H2;2*1H
• InChIKey: NSNSQRMBQLYAHS-UHFFFAOYSA-N
• XLogP: -3.78
• TPSA: 92.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.32
LogP ≤ 5	-3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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'}

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[[1-benzyl-3-[[3-benzyl-2-[(Z)-hydroxyiminomethyl]imidazol-3-ium-1-yl]methoxymethyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine diiodide?

The IUPAC name of (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) is (NZ)-N-[[1-benzyl-3-[[3-benzyl-2-[(Z)-hydroxyiminomethyl]imidazol-3-ium-1-yl]methoxymethyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine diiodide.

What is the SMILES notation for (NZ)-N-[[1-benzyl-3-[[3-benzyl-2-[(Z)-hydroxyiminomethyl]imidazol-3-ium-1-yl]methoxymethyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine diiodide?

The canonical SMILES for (NZ)-N-[[1-benzyl-3-[[3-benzyl-2-[(Z)-hydroxyiminomethyl]imidazol-3-ium-1-yl]methoxymethyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine diiodide is O/N=C\c1n(COCn2cc[n+](Cc3ccccc3)c2/C=N\O)cc[n+]1Cc1ccccc1.[I-].[I-].

What is the InChIKey of (NZ)-N-[[1-benzyl-3-[[3-benzyl-2-[(Z)-hydroxyiminomethyl]imidazol-3-ium-1-yl]methoxymethyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine diiodide?

The InChIKey is NSNSQRMBQLYAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3.2HI/c31-25-15-23-27(17-21-7-3-1-4-8-21)11-13-29(23)19-33-20-30-14-12-28(24(30)16-26-32)18-22-9-5-2-6-10-22;;/h1-16H,17-20H2;2*1H.

What are the key properties of (NZ)-N-[[1-benzyl-3-[[3-benzyl-2-[(Z)-hydroxyiminomethyl]imidazol-3-ium-1-yl]methoxymethyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine diiodide?

(NZ)-N-[[1-benzyl-3-[[3-benzyl-2-[(Z)-hydroxyiminomethyl]imidazol-3-ium-1-yl]methoxymethyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine diiodide has a molecular weight of 700.32 g/mol, XLogP of -3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (NZ)-N-[[1-benzyl-3-[[3-benzyl-2-[(Z)-hydroxyiminomethyl]imidazol-3-ium-1-yl]methoxymethyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine diiodide is sourced from PubChem (CID 135572193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).