Ethenyl-[8-[4-(3-methylbutyl)triazol-1-yl]octylimino]-oxidoazanium

C₁₇H₃₁N₅O — CID 155519767

About Ethenyl-[8-[4-(3-methylbutyl)triazol-1-yl]octylimino]-oxidoazanium

Ethenyl-[8-[4-(3-methylbutyl)triazol-1-yl]octylimino]-oxidoazanium (PubChem CID 155519767) has the molecular formula C₁₇H₃₁N₅O and a molecular weight of 321.47 g/mol. Its IUPAC name is ethenyl-[8-[4-(3-methylbutyl)triazol-1-yl]octylimino]-oxidoazanium.

Molecular Properties

• Compound Name: Ethenyl-[8-[4-(3-methylbutyl)triazol-1-yl]octylimino]-oxidoazanium
• PubChem CID: 155519767
• Molecular Formula: C₁₇H₃₁N₅O
• Molecular Weight: 321.47 g/mol
• Exact Mass: 321.25
• IUPAC Name: ethenyl-[8-[4-(3-methylbutyl)triazol-1-yl]octylimino]-oxidoazanium
• SMILES: C=C/[N+]([O-])=N/CCCCCCCCn1cc(CCC(C)C)nn1
• InChI: InChI=1S/C17H31N5O/c1-4-22(23)18-13-9-7-5-6-8-10-14-21-15-17(19-20-21)12-11-16(2)3/h4,15-16H,1,5-14H2,2-3H3/b22-18-
• InChIKey: AYKUSRQLMODCPR-PYCFMQQDSA-N
• XLogP: 4.31
• TPSA: 69.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	321.47
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 Ethenyl-[8-[4-(3-methylbutyl)triazol-1-yl]octylimino]-oxidoazanium?

The IUPAC name of Ethenyl-[8-[4-(3-methylbutyl)triazol-1-yl]octylimino]-oxidoazanium (CID 155519767) is ethenyl-[8-[4-(3-methylbutyl)triazol-1-yl]octylimino]-oxidoazanium.

What is the SMILES notation for Ethenyl-[8-[4-(3-methylbutyl)triazol-1-yl]octylimino]-oxidoazanium?

The canonical SMILES for Ethenyl-[8-[4-(3-methylbutyl)triazol-1-yl]octylimino]-oxidoazanium is C=C/[N+]([O-])=N/CCCCCCCCn1cc(CCC(C)C)nn1.

What is the InChIKey of Ethenyl-[8-[4-(3-methylbutyl)triazol-1-yl]octylimino]-oxidoazanium?

The InChIKey is AYKUSRQLMODCPR-PYCFMQQDSA-N. The full InChI is InChI=1S/C17H31N5O/c1-4-22(23)18-13-9-7-5-6-8-10-14-21-15-17(19-20-21)12-11-16(2)3/h4,15-16H,1,5-14H2,2-3H3/b22-18-.

What are the key properties of Ethenyl-[8-[4-(3-methylbutyl)triazol-1-yl]octylimino]-oxidoazanium?

Ethenyl-[8-[4-(3-methylbutyl)triazol-1-yl]octylimino]-oxidoazanium has a molecular weight of 321.47 g/mol, XLogP of 4.31, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Ethenyl-[8-[4-(3-methylbutyl)triazol-1-yl]octylimino]-oxidoazanium is sourced from PubChem (CID 155519767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155519767 — identifiers, structure, computed properties (public domain)

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