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

C17H31N5O — CID 155519767

IUPACethenyl-[8-[4-(3-methylbutyl)triazol-1-yl]octylimino]-oxidoazanium
SMILESC=C/[N+]([O-])=N/CCCCCCCCn1cc(CCC(C)C)nn1
InChIInChI=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-
InChIKeyAYKUSRQLMODCPR-PYCFMQQDSA-N
MW321.47 g/mol
LogP4.31
Rot. Bonds13

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 Nameethenyl-[8-[4-(3-methylbutyl)triazol-1-yl]octylimino]-oxidoazanium
PubChem CID155519767
Molecular FormulaC17H31N5O
Molecular Weight321.47 g/mol
Exact Mass321.25
IUPAC Nameethenyl-[8-[4-(3-methylbutyl)triazol-1-yl]octylimino]-oxidoazanium
SMILESC=C/[N+]([O-])=N/CCCCCCCCn1cc(CCC(C)C)nn1
InChIInChI=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-
InChIKeyAYKUSRQLMODCPR-PYCFMQQDSA-N
XLogP4.31
TPSA69.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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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).