5-hexyl-2,3-diphenyltetrazol-2-ium chloride

C19H23ClN4 — CID 15115086

IUPAC5-hexyl-2,3-diphenyltetrazol-2-ium chloride
SMILESCCCCCCc1nn(-c2ccccc2)[n+](-c2ccccc2)n1.[Cl-]
InChIInChI=1S/C19H23N4.ClH/c1-2-3-4-11-16-19-20-22(17-12-7-5-8-13-17)23(21-19)18-14-9-6-10-15-18;/h5-10,12-15H,2-4,11,16H2,1H3;1H/q+1;/p-1
InChIKeyBQWUTXUWRXJYNC-UHFFFAOYSA-M
MW342.87 g/mol
LogP0.67
Rot. Bonds7

About 5-hexyl-2,3-diphenyltetrazol-2-ium chloride

5-hexyl-2,3-diphenyltetrazol-2-ium chloride (PubChem CID 15115086) has the molecular formula C19H23ClN4 and a molecular weight of 342.87 g/mol. Its IUPAC name is 5-hexyl-2,3-diphenyltetrazol-2-ium chloride.

Molecular Properties

Compound Name5-hexyl-2,3-diphenyltetrazol-2-ium chloride
PubChem CID15115086
Molecular FormulaC19H23ClN4
Molecular Weight342.87 g/mol
Exact Mass342.16
IUPAC Name5-hexyl-2,3-diphenyltetrazol-2-ium chloride
SMILESCCCCCCc1nn(-c2ccccc2)[n+](-c2ccccc2)n1.[Cl-]
InChIInChI=1S/C19H23N4.ClH/c1-2-3-4-11-16-19-20-22(17-12-7-5-8-13-17)23(21-19)18-14-9-6-10-15-18;/h5-10,12-15H,2-4,11,16H2,1H3;1H/q+1;/p-1
InChIKeyBQWUTXUWRXJYNC-UHFFFAOYSA-M
XLogP0.67
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-butyl-2,3-diphenyltetrazol-2-ium
CID 2916216
dichloromethane;2,3,5-triphenyltetrazol-2-ium;chloride
CID 155317226
2,3-bis(4-ethylphenyl)-5-phenyltetrazol-2-ium
CID 44630123
2,3-diphenyl-5-thiophen-3-yltetrazol-2-ium
CID 22950688
2,3-diphenyl-5-thiophen-2-yltetrazol-2-ium
CID 563279
2-octyl-1-phenylimidazole
CID 70493166
2-nonylpyrimidine
CID 23297050
azane;tetradecylbenzene
CID 70503489
1,2-di(undecyl)benzene
CID 3019479
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-2,3-diphenyltetrazol-2-ium chloride?
The IUPAC name of 5-hexyl-2,3-diphenyltetrazol-2-ium chloride (CID 15115086) is 5-hexyl-2,3-diphenyltetrazol-2-ium chloride.
What is the SMILES notation for 5-hexyl-2,3-diphenyltetrazol-2-ium chloride?
The canonical SMILES for 5-hexyl-2,3-diphenyltetrazol-2-ium chloride is CCCCCCc1nn(-c2ccccc2)[n+](-c2ccccc2)n1.[Cl-].
What is the InChIKey of 5-hexyl-2,3-diphenyltetrazol-2-ium chloride?
The InChIKey is BQWUTXUWRXJYNC-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23N4.ClH/c1-2-3-4-11-16-19-20-22(17-12-7-5-8-13-17)23(21-19)18-14-9-6-10-15-18;/h5-10,12-15H,2-4,11,16H2,1H3;1H/q+1;/p-1.
What are the key properties of 5-hexyl-2,3-diphenyltetrazol-2-ium chloride?
5-hexyl-2,3-diphenyltetrazol-2-ium chloride has a molecular weight of 342.87 g/mol, XLogP of 0.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2,3-diphenyltetrazol-2-ium chloride is sourced from PubChem (CID 15115086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).