benzylazanium;hexadeca-3,5-diynoate

C23H33NO2 — CID 139974253

IUPACbenzylazanium;hexadeca-3,5-diynoate
SMILESCCCCCCCCCCC#CC#CCC(=O)[O-].[NH3+]Cc1ccccc1
InChIInChI=1S/C16H24O2.C7H9N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;8-6-7-4-2-1-3-5-7/h2-10,15H2,1H3,(H,17,18);1-5H,6,8H2
InChIKeyIOIYOYPYYLPELH-UHFFFAOYSA-N
MW355.52 g/mol
LogP3.09
Rot. Bonds10

About benzylazanium;hexadeca-3,5-diynoate

benzylazanium;hexadeca-3,5-diynoate (PubChem CID 139974253) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is benzylazanium;hexadeca-3,5-diynoate.

Molecular Properties

Compound Namebenzylazanium;hexadeca-3,5-diynoate
PubChem CID139974253
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Namebenzylazanium;hexadeca-3,5-diynoate
SMILESCCCCCCCCCCC#CC#CCC(=O)[O-].[NH3+]Cc1ccccc1
InChIInChI=1S/C16H24O2.C7H9N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;8-6-7-4-2-1-3-5-7/h2-10,15H2,1H3,(H,17,18);1-5H,6,8H2
InChIKeyIOIYOYPYYLPELH-UHFFFAOYSA-N
XLogP3.09
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzylazanium;hexadeca-3,5-diynoate?
The IUPAC name of benzylazanium;hexadeca-3,5-diynoate (CID 139974253) is benzylazanium;hexadeca-3,5-diynoate.
What is the SMILES notation for benzylazanium;hexadeca-3,5-diynoate?
The canonical SMILES for benzylazanium;hexadeca-3,5-diynoate is CCCCCCCCCCC#CC#CCC(=O)[O-].[NH3+]Cc1ccccc1.
What is the InChIKey of benzylazanium;hexadeca-3,5-diynoate?
The InChIKey is IOIYOYPYYLPELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2.C7H9N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;8-6-7-4-2-1-3-5-7/h2-10,15H2,1H3,(H,17,18);1-5H,6,8H2.
What are the key properties of benzylazanium;hexadeca-3,5-diynoate?
benzylazanium;hexadeca-3,5-diynoate has a molecular weight of 355.52 g/mol, XLogP of 3.09, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzylazanium;hexadeca-3,5-diynoate is sourced from PubChem (CID 139974253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).