3-[9-(3-diazoniophenoxy)nonoxy]benzenediazonium

C21H26N4O2+2 — CID 177439342

IUPAC3-[9-(3-diazoniophenoxy)nonoxy]benzenediazonium
SMILESN#[N+]c1cccc(OCCCCCCCCCOc2cccc([N+]#N)c2)c1
InChIInChI=1S/C21H26N4O2/c22-24-18-10-8-12-20(16-18)26-14-6-4-2-1-3-5-7-15-27-21-13-9-11-19(17-21)25-23/h8-13,16-17H,1-7,14-15H2/q+2
InChIKeyPFCBYHBRYAHYJZ-UHFFFAOYSA-N
MW366.46 g/mol
LogP6.84
Rot. Bonds12

About 3-[9-(3-diazoniophenoxy)nonoxy]benzenediazonium

3-[9-(3-diazoniophenoxy)nonoxy]benzenediazonium (PubChem CID 177439342) has the molecular formula C21H26N4O2+2 and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-[9-(3-diazoniophenoxy)nonoxy]benzenediazonium.

Molecular Properties

Compound Name3-[9-(3-diazoniophenoxy)nonoxy]benzenediazonium
PubChem CID177439342
Molecular FormulaC21H26N4O2+2
Molecular Weight366.46 g/mol
Exact Mass366.20
IUPAC Name3-[9-(3-diazoniophenoxy)nonoxy]benzenediazonium
SMILESN#[N+]c1cccc(OCCCCCCCCCOc2cccc([N+]#N)c2)c1
InChIInChI=1S/C21H26N4O2/c22-24-18-10-8-12-20(16-18)26-14-6-4-2-1-3-5-7-15-27-21-13-9-11-19(17-21)25-23/h8-13,16-17H,1-7,14-15H2/q+2
InChIKeyPFCBYHBRYAHYJZ-UHFFFAOYSA-N
XLogP6.84
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 66646082
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CID 12686834
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CID 11800753
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
3-[4-(3-methylphenoxy)butoxy]aniline
CID 39109349
3-(6-bromohexoxy)benzamide
CID 59402930
3-(10-bromodecoxy)benzamide
CID 59402968
5-(3-chlorophenoxy)pentan-1-amine;hydrochloride
CID 86262412
2-[4-(3-aminophenoxy)butoxy]aniline
CID 146356304
1-chloro-3-(5-chloropentoxy)benzene
CID 43348402
[3-[5-[3-(aminomethyl)phenyl]peroxypentoxy]phenyl]methanamine
CID 22002116

Frequently Asked Questions

What is the IUPAC name of 3-[9-(3-diazoniophenoxy)nonoxy]benzenediazonium?
The IUPAC name of 3-[9-(3-diazoniophenoxy)nonoxy]benzenediazonium (CID 177439342) is 3-[9-(3-diazoniophenoxy)nonoxy]benzenediazonium.
What is the SMILES notation for 3-[9-(3-diazoniophenoxy)nonoxy]benzenediazonium?
The canonical SMILES for 3-[9-(3-diazoniophenoxy)nonoxy]benzenediazonium is N#[N+]c1cccc(OCCCCCCCCCOc2cccc([N+]#N)c2)c1.
What is the InChIKey of 3-[9-(3-diazoniophenoxy)nonoxy]benzenediazonium?
The InChIKey is PFCBYHBRYAHYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c22-24-18-10-8-12-20(16-18)26-14-6-4-2-1-3-5-7-15-27-21-13-9-11-19(17-21)25-23/h8-13,16-17H,1-7,14-15H2/q+2.
What are the key properties of 3-[9-(3-diazoniophenoxy)nonoxy]benzenediazonium?
3-[9-(3-diazoniophenoxy)nonoxy]benzenediazonium has a molecular weight of 366.46 g/mol, XLogP of 6.84, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(3-diazoniophenoxy)nonoxy]benzenediazonium is sourced from PubChem (CID 177439342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).