sodium 2-(octadecylcarbamoyl)benzoate

C26H42NNaO3 — CID 23662562

IUPACsodium 2-(octadecylcarbamoyl)benzoate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1ccccc1C(=O)[O-].[Na+]
InChIInChI=1S/C26H43NO3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-27-25(28)23-20-17-18-21-24(23)26(29)30;/h17-18,20-21H,2-16,19,22H2,1H3,(H,27,28)(H,29,30);/q;+1/p-1
InChIKeyOREMCCHQIOQXHP-UHFFFAOYSA-M
MW439.62 g/mol
LogP3.05
Rot. Bonds19

About sodium 2-(octadecylcarbamoyl)benzoate

sodium 2-(octadecylcarbamoyl)benzoate (PubChem CID 23662562) has the molecular formula C26H42NNaO3 and a molecular weight of 439.62 g/mol. Its IUPAC name is sodium 2-(octadecylcarbamoyl)benzoate.

Molecular Properties

Compound Namesodium 2-(octadecylcarbamoyl)benzoate
PubChem CID23662562
Molecular FormulaC26H42NNaO3
Molecular Weight439.62 g/mol
Exact Mass439.31
IUPAC Namesodium 2-(octadecylcarbamoyl)benzoate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1ccccc1C(=O)[O-].[Na+]
InChIInChI=1S/C26H43NO3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-27-25(28)23-20-17-18-21-24(23)26(29)30;/h17-18,20-21H,2-16,19,22H2,1H3,(H,27,28)(H,29,30);/q;+1/p-1
InChIKeyOREMCCHQIOQXHP-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 ≤ 500439.62
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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Related Compounds

4-(Acetamidomethyl)benzoic acid
CID 506064
2-[(Hydroxymethyl)carbamoyl]benzoic acid
CID 23820659
2'-Phenethylcarbamoyl-biphenyl-2-carboxylic acid
CID 823506
2-[(4-Phenylbutan-2-yl)carbamoyl]benzoic acid
CID 3606549
Benzoic acid, 4-[(octadecylamino)carbonyl]-, methyl ester
CID 81781
PaAMOM
CID 139596581
2-(Methylsulfanylmethylcarbamoyl)benzoic acid
CID 139597069
2-({[1-(Ethoxycarbonyl)-4-piperidinyl]amino}carbonyl)benzoic acid
CID 2812260
2-{[(2-Hydroxy-2-phenylethyl)amino]carbonyl}benzoic acid
CID 2812763
2-{[(2-Oxo-3-azepanyl)amino]carbonyl}benzoic acid
CID 2813117
2-[(1,2,3,4-Tetrahydronaphthalen-1-ylamino)carbonyl]benzoic acid
CID 3606560
N,N'-dibutylphthalamide
CID 2294629

Frequently Asked Questions

What is the IUPAC name of sodium 2-(octadecylcarbamoyl)benzoate?
The IUPAC name of sodium 2-(octadecylcarbamoyl)benzoate (CID 23662562) is sodium 2-(octadecylcarbamoyl)benzoate.
What is the SMILES notation for sodium 2-(octadecylcarbamoyl)benzoate?
The canonical SMILES for sodium 2-(octadecylcarbamoyl)benzoate is CCCCCCCCCCCCCCCCCCNC(=O)c1ccccc1C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(octadecylcarbamoyl)benzoate?
The InChIKey is OREMCCHQIOQXHP-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H43NO3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-27-25(28)23-20-17-18-21-24(23)26(29)30;/h17-18,20-21H,2-16,19,22H2,1H3,(H,27,28)(H,29,30);/q;+1/p-1.
What are the key properties of sodium 2-(octadecylcarbamoyl)benzoate?
sodium 2-(octadecylcarbamoyl)benzoate has a molecular weight of 439.62 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 sodium 2-(octadecylcarbamoyl)benzoate is sourced from PubChem (CID 23662562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).