[6-[(2E)-3,7-dimethylocta-2,6-dienoxy]naphthalen-2-yl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone

C27H27N3O3 — CID 70042293

About [6-[(2E)-3,7-dimethylocta-2,6-dienoxy]naphthalen-2-yl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone

[6-[(2E)-3,7-dimethylocta-2,6-dienoxy]naphthalen-2-yl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone (PubChem CID 70042293) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is [6-[(2E)-3,7-dimethylocta-2,6-dienoxy]naphthalen-2-yl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone.

Molecular Properties

• Compound Name: [6-[(2E)-3,7-dimethylocta-2,6-dienoxy]naphthalen-2-yl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone
• PubChem CID: 70042293
• Molecular Formula: C27H27N3O3
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.21
• IUPAC Name: [6-[(2E)-3,7-dimethylocta-2,6-dienoxy]naphthalen-2-yl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone
• SMILES: CC(C)=CCC/C(C)=C/COc1ccc2cc(C(=O)n3n[n+]([O-])c4ccccc43)ccc2c1
• InChI: InChI=1S/C27H27N3O3/c1-19(2)7-6-8-20(3)15-16-33-24-14-13-21-17-23(12-11-22(21)18-24)27(31)29-25-9-4-5-10-26(25)30(32)28-29/h4-5,7,9-15,17-18H,6,8,16H2,1-3H3/b20-15+
• InChIKey: CICIVDKQEFWMSI-HMMYKYKNSA-N
• XLogP: 5.58
• TPSA: 71.06 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[(2E)-3,7-dimethylocta-2,6-dienoxy]naphthalen-2-yl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone?

The IUPAC name of [6-[(2E)-3,7-dimethylocta-2,6-dienoxy]naphthalen-2-yl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone (CID 70042293) is [6-[(2E)-3,7-dimethylocta-2,6-dienoxy]naphthalen-2-yl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone.

What is the SMILES notation for [6-[(2E)-3,7-dimethylocta-2,6-dienoxy]naphthalen-2-yl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone?

The canonical SMILES for [6-[(2E)-3,7-dimethylocta-2,6-dienoxy]naphthalen-2-yl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone is CC(C)=CCC/C(C)=C/COc1ccc2cc(C(=O)n3n[n+]([O-])c4ccccc43)ccc2c1.

What is the InChIKey of [6-[(2E)-3,7-dimethylocta-2,6-dienoxy]naphthalen-2-yl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone?

The InChIKey is CICIVDKQEFWMSI-HMMYKYKNSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-19(2)7-6-8-20(3)15-16-33-24-14-13-21-17-23(12-11-22(21)18-24)27(31)29-25-9-4-5-10-26(25)30(32)28-29/h4-5,7,9-15,17-18H,6,8,16H2,1-3H3/b20-15+.

What are the key properties of [6-[(2E)-3,7-dimethylocta-2,6-dienoxy]naphthalen-2-yl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone?

[6-[(2E)-3,7-dimethylocta-2,6-dienoxy]naphthalen-2-yl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone has a molecular weight of 441.53 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(2E)-3,7-dimethylocta-2,6-dienoxy]naphthalen-2-yl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone is sourced from PubChem (CID 70042293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).