lithium 4-(octadecylcarbamoyl)benzoate

C26H42LiNO3 — CID 23669248

IUPAClithium 4-(octadecylcarbamoyl)benzoate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1ccc(C(=O)[O-])cc1.[Li+]
InChIInChI=1S/C26H43NO3.Li/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-25(28)23-18-20-24(21-19-23)26(29)30;/h18-21H,2-17,22H2,1H3,(H,27,28)(H,29,30);/q;+1/p-1
InChIKeyCFEXAQPFPQOCPS-UHFFFAOYSA-M
MW423.57 g/mol
LogP3.05
Rot. Bonds19

About lithium 4-(octadecylcarbamoyl)benzoate

lithium 4-(octadecylcarbamoyl)benzoate (PubChem CID 23669248) has the molecular formula C26H42LiNO3 and a molecular weight of 423.57 g/mol. Its IUPAC name is lithium 4-(octadecylcarbamoyl)benzoate.

Molecular Properties

Compound Namelithium 4-(octadecylcarbamoyl)benzoate
PubChem CID23669248
Molecular FormulaC26H42LiNO3
Molecular Weight423.57 g/mol
Exact Mass423.33
IUPAC Namelithium 4-(octadecylcarbamoyl)benzoate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1ccc(C(=O)[O-])cc1.[Li+]
InChIInChI=1S/C26H43NO3.Li/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-25(28)23-18-20-24(21-19-23)26(29)30;/h18-21H,2-17,22H2,1H3,(H,27,28)(H,29,30);/q;+1/p-1
InChIKeyCFEXAQPFPQOCPS-UHFFFAOYSA-M
XLogP3.05
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.57
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium 4-(octadecylcarbamoyl)benzoate?
The IUPAC name of lithium 4-(octadecylcarbamoyl)benzoate (CID 23669248) is lithium 4-(octadecylcarbamoyl)benzoate.
What is the SMILES notation for lithium 4-(octadecylcarbamoyl)benzoate?
The canonical SMILES for lithium 4-(octadecylcarbamoyl)benzoate is CCCCCCCCCCCCCCCCCCNC(=O)c1ccc(C(=O)[O-])cc1.[Li+].
What is the InChIKey of lithium 4-(octadecylcarbamoyl)benzoate?
The InChIKey is CFEXAQPFPQOCPS-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H43NO3.Li/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-25(28)23-18-20-24(21-19-23)26(29)30;/h18-21H,2-17,22H2,1H3,(H,27,28)(H,29,30);/q;+1/p-1.
What are the key properties of lithium 4-(octadecylcarbamoyl)benzoate?
lithium 4-(octadecylcarbamoyl)benzoate has a molecular weight of 423.57 g/mol, XLogP of 3.05, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-(octadecylcarbamoyl)benzoate is sourced from PubChem (CID 23669248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).