N-(4-phenyldiazenylphenyl)-1-[2-(trimethylazaniumyl)ethoxy]methanimidate;hydroiodide

C18H23IN4O2 — CID 138398988

IUPACN-(4-phenyldiazenylphenyl)-1-[2-(trimethylazaniumyl)ethoxy]methanimidate;hydroiodide
SMILESC[N+](C)(C)CCO/C([O-])=N/c1ccc(/N=N/c2ccccc2)cc1.I
InChIInChI=1S/C18H22N4O2.HI/c1-22(2,3)13-14-24-18(23)19-15-9-11-17(12-10-15)21-20-16-7-5-4-6-8-16;/h4-12H,13-14H2,1-3H3;1H
InChIKeyCLDSCTOEEKXOSU-UHFFFAOYSA-N
MW454.31 g/mol
LogP3.79
Rot. Bonds6

About N-(4-phenyldiazenylphenyl)-1-[2-(trimethylazaniumyl)ethoxy]methanimidate;hydroiodide

N-(4-phenyldiazenylphenyl)-1-[2-(trimethylazaniumyl)ethoxy]methanimidate;hydroiodide (PubChem CID 138398988) has the molecular formula C18H23IN4O2 and a molecular weight of 454.31 g/mol. Its IUPAC name is N-(4-phenyldiazenylphenyl)-1-[2-(trimethylazaniumyl)ethoxy]methanimidate;hydroiodide.

Molecular Properties

Compound NameN-(4-phenyldiazenylphenyl)-1-[2-(trimethylazaniumyl)ethoxy]methanimidate;hydroiodide
PubChem CID138398988
Molecular FormulaC18H23IN4O2
Molecular Weight454.31 g/mol
Exact Mass454.09
IUPAC NameN-(4-phenyldiazenylphenyl)-1-[2-(trimethylazaniumyl)ethoxy]methanimidate;hydroiodide
SMILESC[N+](C)(C)CCO/C([O-])=N/c1ccc(/N=N/c2ccccc2)cc1.I
InChIInChI=1S/C18H22N4O2.HI/c1-22(2,3)13-14-24-18(23)19-15-9-11-17(12-10-15)21-20-16-7-5-4-6-8-16;/h4-12H,13-14H2,1-3H3;1H
InChIKeyCLDSCTOEEKXOSU-UHFFFAOYSA-N
XLogP3.79
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.31
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-phenyldiazenylphenyl)-1-[2-(trimethylazaniumyl)ethoxy]methanimidate;hydroiodide?
The IUPAC name of N-(4-phenyldiazenylphenyl)-1-[2-(trimethylazaniumyl)ethoxy]methanimidate;hydroiodide (CID 138398988) is N-(4-phenyldiazenylphenyl)-1-[2-(trimethylazaniumyl)ethoxy]methanimidate;hydroiodide.
What is the SMILES notation for N-(4-phenyldiazenylphenyl)-1-[2-(trimethylazaniumyl)ethoxy]methanimidate;hydroiodide?
The canonical SMILES for N-(4-phenyldiazenylphenyl)-1-[2-(trimethylazaniumyl)ethoxy]methanimidate;hydroiodide is C[N+](C)(C)CCO/C([O-])=N/c1ccc(/N=N/c2ccccc2)cc1.I.
What is the InChIKey of N-(4-phenyldiazenylphenyl)-1-[2-(trimethylazaniumyl)ethoxy]methanimidate;hydroiodide?
The InChIKey is CLDSCTOEEKXOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2.HI/c1-22(2,3)13-14-24-18(23)19-15-9-11-17(12-10-15)21-20-16-7-5-4-6-8-16;/h4-12H,13-14H2,1-3H3;1H.
What are the key properties of N-(4-phenyldiazenylphenyl)-1-[2-(trimethylazaniumyl)ethoxy]methanimidate;hydroiodide?
N-(4-phenyldiazenylphenyl)-1-[2-(trimethylazaniumyl)ethoxy]methanimidate;hydroiodide has a molecular weight of 454.31 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenyldiazenylphenyl)-1-[2-(trimethylazaniumyl)ethoxy]methanimidate;hydroiodide is sourced from PubChem (CID 138398988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).