N-hydroxy-N'-methylmethanimidamide;methanol;2-(9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl)acetaldehyde

C19H26N6O5 — CID 142470544

About N-hydroxy-N'-methylmethanimidamide;methanol;2-(9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl)acetaldehyde

N-hydroxy-N'-methylmethanimidamide;methanol;2-(9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl)acetaldehyde (PubChem CID 142470544) has the molecular formula C19H26N6O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is N-hydroxy-N'-methylmethanimidamide;methanol;2-(9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl)acetaldehyde.

Molecular Properties

• Compound Name: N-hydroxy-N'-methylmethanimidamide;methanol;2-(9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl)acetaldehyde
• PubChem CID: 142470544
• Molecular Formula: C19H26N6O5
• Molecular Weight: 418.45 g/mol
• Exact Mass: 418.20
• IUPAC Name: N-hydroxy-N'-methylmethanimidamide;methanol;2-(9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl)acetaldehyde
• SMILES: C/N=C/NO.CO.O=CCn1ncc2c1CN1CC2N(OCc2ccccc2)C1=O
• InChI: InChI=1S/C16H16N4O3.C2H6N2O.CH4O/c21-7-6-19-14-9-18-10-15(13(14)8-17-19)20(16(18)22)23-11-12-4-2-1-3-5-12;1-3-2-4-5;1-2/h1-5,7-8,15H,6,9-11H2;2,5H,1H3,(H,3,4);2H,1H3
• InChIKey: YDVNPNOIILYSSG-UHFFFAOYSA-N
• XLogP: 0.74
• TPSA: 132.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.45
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-N'-methylmethanimidamide;methanol;2-(9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl)acetaldehyde?

The IUPAC name of N-hydroxy-N'-methylmethanimidamide;methanol;2-(9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl)acetaldehyde (CID 142470544) is N-hydroxy-N'-methylmethanimidamide;methanol;2-(9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl)acetaldehyde.

What is the SMILES notation for N-hydroxy-N'-methylmethanimidamide;methanol;2-(9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl)acetaldehyde?

The canonical SMILES for N-hydroxy-N'-methylmethanimidamide;methanol;2-(9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl)acetaldehyde is C/N=C/NO.CO.O=CCn1ncc2c1CN1CC2N(OCc2ccccc2)C1=O.

What is the InChIKey of N-hydroxy-N'-methylmethanimidamide;methanol;2-(9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl)acetaldehyde?

The InChIKey is YDVNPNOIILYSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3.C2H6N2O.CH4O/c21-7-6-19-14-9-18-10-15(13(14)8-17-19)20(16(18)22)23-11-12-4-2-1-3-5-12;1-3-2-4-5;1-2/h1-5,7-8,15H,6,9-11H2;2,5H,1H3,(H,3,4);2H,1H3.

What are the key properties of N-hydroxy-N'-methylmethanimidamide;methanol;2-(9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl)acetaldehyde?

N-hydroxy-N'-methylmethanimidamide;methanol;2-(9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl)acetaldehyde has a molecular weight of 418.45 g/mol, XLogP of 0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-N'-methylmethanimidamide;methanol;2-(9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl)acetaldehyde is sourced from PubChem (CID 142470544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).