[3-oxo-6-(2H-triazol-4-yl)hexyl]-triphenylphosphanium bromide

C26H27BrN3OP — CID 167694373

IUPAC[3-oxo-6-(2H-triazol-4-yl)hexyl]-triphenylphosphanium bromide
SMILESO=C(CCCc1cn[nH]n1)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C26H27N3OP.BrH/c30-23(12-10-11-22-21-27-29-28-22)19-20-31(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26;/h1-9,13-18,21H,10-12,19-20H2,(H,27,28,29);1H/q+1;/p-1
InChIKeyFOGDNPGQIJBBHR-UHFFFAOYSA-M
MW508.40 g/mol
LogP1.08
Rot. Bonds10

About [3-oxo-6-(2H-triazol-4-yl)hexyl]-triphenylphosphanium bromide

[3-oxo-6-(2H-triazol-4-yl)hexyl]-triphenylphosphanium bromide (PubChem CID 167694373) has the molecular formula C26H27BrN3OP and a molecular weight of 508.40 g/mol. Its IUPAC name is [3-oxo-6-(2H-triazol-4-yl)hexyl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[3-oxo-6-(2H-triazol-4-yl)hexyl]-triphenylphosphanium bromide
PubChem CID167694373
Molecular FormulaC26H27BrN3OP
Molecular Weight508.40 g/mol
Exact Mass507.11
IUPAC Name[3-oxo-6-(2H-triazol-4-yl)hexyl]-triphenylphosphanium bromide
SMILESO=C(CCCc1cn[nH]n1)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C26H27N3OP.BrH/c30-23(12-10-11-22-21-27-29-28-22)19-20-31(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26;/h1-9,13-18,21H,10-12,19-20H2,(H,27,28,29);1H/q+1;/p-1
InChIKeyFOGDNPGQIJBBHR-UHFFFAOYSA-M
XLogP1.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.40
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-oxo-6-(2H-triazol-4-yl)hexyl]-triphenylphosphanium bromide?
The IUPAC name of [3-oxo-6-(2H-triazol-4-yl)hexyl]-triphenylphosphanium bromide (CID 167694373) is [3-oxo-6-(2H-triazol-4-yl)hexyl]-triphenylphosphanium bromide.
What is the SMILES notation for [3-oxo-6-(2H-triazol-4-yl)hexyl]-triphenylphosphanium bromide?
The canonical SMILES for [3-oxo-6-(2H-triazol-4-yl)hexyl]-triphenylphosphanium bromide is O=C(CCCc1cn[nH]n1)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of [3-oxo-6-(2H-triazol-4-yl)hexyl]-triphenylphosphanium bromide?
The InChIKey is FOGDNPGQIJBBHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H27N3OP.BrH/c30-23(12-10-11-22-21-27-29-28-22)19-20-31(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26;/h1-9,13-18,21H,10-12,19-20H2,(H,27,28,29);1H/q+1;/p-1.
What are the key properties of [3-oxo-6-(2H-triazol-4-yl)hexyl]-triphenylphosphanium bromide?
[3-oxo-6-(2H-triazol-4-yl)hexyl]-triphenylphosphanium bromide has a molecular weight of 508.40 g/mol, XLogP of 1.08, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-6-(2H-triazol-4-yl)hexyl]-triphenylphosphanium bromide is sourced from PubChem (CID 167694373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).