hexacosa-11,13-diynoate;naphthalen-1-ylmethylazanium

C37H55NO2 — CID 139974251

IUPAChexacosa-11,13-diynoate;naphthalen-1-ylmethylazanium
SMILESCCCCCCCCCCCCC#CC#CCCCCCCCCCC(=O)[O-].[NH3+]Cc1cccc2ccccc12
InChIInChI=1S/C26H44O2.C11H11N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28;12-8-10-6-3-5-9-4-1-2-7-11(9)10/h2-12,17-25H2,1H3,(H,27,28);1-7H,8,12H2
InChIKeyQFFNQYGGGALOJB-UHFFFAOYSA-N
MW545.85 g/mol
LogP8.15
Rot. Bonds20

About hexacosa-11,13-diynoate;naphthalen-1-ylmethylazanium

hexacosa-11,13-diynoate;naphthalen-1-ylmethylazanium (PubChem CID 139974251) has the molecular formula C37H55NO2 and a molecular weight of 545.85 g/mol. Its IUPAC name is hexacosa-11,13-diynoate;naphthalen-1-ylmethylazanium.

Molecular Properties

Compound Namehexacosa-11,13-diynoate;naphthalen-1-ylmethylazanium
PubChem CID139974251
Molecular FormulaC37H55NO2
Molecular Weight545.85 g/mol
Exact Mass545.42
IUPAC Namehexacosa-11,13-diynoate;naphthalen-1-ylmethylazanium
SMILESCCCCCCCCCCCCC#CC#CCCCCCCCCCC(=O)[O-].[NH3+]Cc1cccc2ccccc12
InChIInChI=1S/C26H44O2.C11H11N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28;12-8-10-6-3-5-9-4-1-2-7-11(9)10/h2-12,17-25H2,1H3,(H,27,28);1-7H,8,12H2
InChIKeyQFFNQYGGGALOJB-UHFFFAOYSA-N
XLogP8.15
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.85
LogP ≤ 58.15
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'}

Analyze hexacosa-11,13-diynoate;naphthalen-1-ylmethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

zinc bis(octadeca-5,7-diynoate)
CID 21264952
benzylazanium;hexadeca-3,5-diynoate
CID 139974253
heptanoate;triphenylsulfanium
CID 87067214
phenylazanium;undecanoate
CID 139301589
CID 102424040
CID 102424040
molybdenum(4+);tetrakis(octanoate)
CID 14048363
decanoate;phenylmercury(1+)
CID 70457724
docos-13-ynoate;bis(trimethylazanium);chloride
CID 141426777
dibutyltin(2+);bis(2-naphthalen-1-ylacetate)
CID 175280639
sodium;carbane;octanoate
CID 88711912
CID 23623890
CID 23623890
octadecanoate
CID 3033836

Frequently Asked Questions

What is the IUPAC name of hexacosa-11,13-diynoate;naphthalen-1-ylmethylazanium?
The IUPAC name of hexacosa-11,13-diynoate;naphthalen-1-ylmethylazanium (CID 139974251) is hexacosa-11,13-diynoate;naphthalen-1-ylmethylazanium.
What is the SMILES notation for hexacosa-11,13-diynoate;naphthalen-1-ylmethylazanium?
The canonical SMILES for hexacosa-11,13-diynoate;naphthalen-1-ylmethylazanium is CCCCCCCCCCCCC#CC#CCCCCCCCCCC(=O)[O-].[NH3+]Cc1cccc2ccccc12.
What is the InChIKey of hexacosa-11,13-diynoate;naphthalen-1-ylmethylazanium?
The InChIKey is QFFNQYGGGALOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O2.C11H11N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28;12-8-10-6-3-5-9-4-1-2-7-11(9)10/h2-12,17-25H2,1H3,(H,27,28);1-7H,8,12H2.
What are the key properties of hexacosa-11,13-diynoate;naphthalen-1-ylmethylazanium?
hexacosa-11,13-diynoate;naphthalen-1-ylmethylazanium has a molecular weight of 545.85 g/mol, XLogP of 8.15, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexacosa-11,13-diynoate;naphthalen-1-ylmethylazanium is sourced from PubChem (CID 139974251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).