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

C16H29N5O2 — CID 150134887

IUPACethenyl-[8-[4-(4-hydroxybutyl)triazol-1-yl]octylimino]-oxidoazanium
SMILESC=C/[N+]([O-])=N/CCCCCCCCn1cc(CCCCO)nn1
InChIInChI=1S/C16H29N5O2/c1-2-21(23)17-12-8-5-3-4-6-9-13-20-15-16(18-19-20)11-7-10-14-22/h2,15,22H,1,3-14H2/b21-17-
InChIKeyFCAJPWOKNDULMO-FXBPSFAMSA-N
MW323.44 g/mol
LogP3.04
Rot. Bonds14

About ethenyl-[8-[4-(4-hydroxybutyl)triazol-1-yl]octylimino]-oxidoazanium

ethenyl-[8-[4-(4-hydroxybutyl)triazol-1-yl]octylimino]-oxidoazanium (PubChem CID 150134887) has the molecular formula C16H29N5O2 and a molecular weight of 323.44 g/mol. Its IUPAC name is ethenyl-[8-[4-(4-hydroxybutyl)triazol-1-yl]octylimino]-oxidoazanium.

Molecular Properties

Compound Nameethenyl-[8-[4-(4-hydroxybutyl)triazol-1-yl]octylimino]-oxidoazanium
PubChem CID150134887
Molecular FormulaC16H29N5O2
Molecular Weight323.44 g/mol
Exact Mass323.23
IUPAC Nameethenyl-[8-[4-(4-hydroxybutyl)triazol-1-yl]octylimino]-oxidoazanium
SMILESC=C/[N+]([O-])=N/CCCCCCCCn1cc(CCCCO)nn1
InChIInChI=1S/C16H29N5O2/c1-2-21(23)17-12-8-5-3-4-6-9-13-20-15-16(18-19-20)11-7-10-14-22/h2,15,22H,1,3-14H2/b21-17-
InChIKeyFCAJPWOKNDULMO-FXBPSFAMSA-N
XLogP3.04
TPSA89.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-hydroxybutyl)triazol-1-yl]octylimino]-oxidoazanium?
The IUPAC name of ethenyl-[8-[4-(4-hydroxybutyl)triazol-1-yl]octylimino]-oxidoazanium (CID 150134887) is ethenyl-[8-[4-(4-hydroxybutyl)triazol-1-yl]octylimino]-oxidoazanium.
What is the SMILES notation for ethenyl-[8-[4-(4-hydroxybutyl)triazol-1-yl]octylimino]-oxidoazanium?
The canonical SMILES for ethenyl-[8-[4-(4-hydroxybutyl)triazol-1-yl]octylimino]-oxidoazanium is C=C/[N+]([O-])=N/CCCCCCCCn1cc(CCCCO)nn1.
What is the InChIKey of ethenyl-[8-[4-(4-hydroxybutyl)triazol-1-yl]octylimino]-oxidoazanium?
The InChIKey is FCAJPWOKNDULMO-FXBPSFAMSA-N. The full InChI is InChI=1S/C16H29N5O2/c1-2-21(23)17-12-8-5-3-4-6-9-13-20-15-16(18-19-20)11-7-10-14-22/h2,15,22H,1,3-14H2/b21-17-.
What are the key properties of ethenyl-[8-[4-(4-hydroxybutyl)triazol-1-yl]octylimino]-oxidoazanium?
ethenyl-[8-[4-(4-hydroxybutyl)triazol-1-yl]octylimino]-oxidoazanium has a molecular weight of 323.44 g/mol, XLogP of 3.04, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl-[8-[4-(4-hydroxybutyl)triazol-1-yl]octylimino]-oxidoazanium is sourced from PubChem (CID 150134887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).