sodium 4-[(decanoylamino)methyl]benzoate

C18H26NNaO3 — CID 23676819

IUPACsodium 4-[(decanoylamino)methyl]benzoate
SMILESCCCCCCCCCC(=O)NCc1ccc(C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C18H27NO3.Na/c1-2-3-4-5-6-7-8-9-17(20)19-14-15-10-12-16(13-11-15)18(21)22;/h10-13H,2-9,14H2,1H3,(H,19,20)(H,21,22);/q;+1/p-1
InChIKeyFKKYLTRFQPRKFJ-UHFFFAOYSA-M
MW327.40 g/mol
LogP-0.19
Rot. Bonds11

About sodium 4-[(decanoylamino)methyl]benzoate

sodium 4-[(decanoylamino)methyl]benzoate (PubChem CID 23676819) has the molecular formula C18H26NNaO3 and a molecular weight of 327.40 g/mol. Its IUPAC name is sodium 4-[(decanoylamino)methyl]benzoate.

Molecular Properties

Compound Namesodium 4-[(decanoylamino)methyl]benzoate
PubChem CID23676819
Molecular FormulaC18H26NNaO3
Molecular Weight327.40 g/mol
Exact Mass327.18
IUPAC Namesodium 4-[(decanoylamino)methyl]benzoate
SMILESCCCCCCCCCC(=O)NCc1ccc(C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C18H27NO3.Na/c1-2-3-4-5-6-7-8-9-17(20)19-14-15-10-12-16(13-11-15)18(21)22;/h10-13H,2-9,14H2,1H3,(H,19,20)(H,21,22);/q;+1/p-1
InChIKeyFKKYLTRFQPRKFJ-UHFFFAOYSA-M
XLogP-0.19
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 5-0.19
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

N-[[4-[(octanoylamino)methyl]phenyl]methyl]octanamide
CID 3350050
N-[(4-methylphenyl)methyl]heptanamide
CID 4159981
N-[(4-methylphenyl)methyl]hexadecanamide
CID 11111158
N-[[4-(aminomethyl)phenyl]methyl]heptanamide
CID 114751908
N-[(4-bromophenyl)methyl]octanamide
CID 60582799
N-[[4-(chloromethyl)phenyl]methyl]heptanamide
CID 107233492
N-benzylundecanamide
CID 5078198
N-[(4-sulfamoylphenyl)methyl]heptanamide
CID 4072326
N-[[4-(dimethylamino)phenyl]methyl]octadecanamide
CID 154276818
N-(pyridin-4-ylmethyl)dodecanamide
CID 4285447
N-[(4-sulfamoylphenyl)methyl]hexanamide
CID 3562284
sodium 4-decylbenzoate
CID 68743346

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(decanoylamino)methyl]benzoate?
The IUPAC name of sodium 4-[(decanoylamino)methyl]benzoate (CID 23676819) is sodium 4-[(decanoylamino)methyl]benzoate.
What is the SMILES notation for sodium 4-[(decanoylamino)methyl]benzoate?
The canonical SMILES for sodium 4-[(decanoylamino)methyl]benzoate is CCCCCCCCCC(=O)NCc1ccc(C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-[(decanoylamino)methyl]benzoate?
The InChIKey is FKKYLTRFQPRKFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H27NO3.Na/c1-2-3-4-5-6-7-8-9-17(20)19-14-15-10-12-16(13-11-15)18(21)22;/h10-13H,2-9,14H2,1H3,(H,19,20)(H,21,22);/q;+1/p-1.
What are the key properties of sodium 4-[(decanoylamino)methyl]benzoate?
sodium 4-[(decanoylamino)methyl]benzoate has a molecular weight of 327.40 g/mol, XLogP of -0.19, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(decanoylamino)methyl]benzoate is sourced from PubChem (CID 23676819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).