benzoic acid;2-decyltetradecanamide;3,5-diaminobenzoic acid

C38H63N3O5 — CID 162182158

IUPACbenzoic acid;2-decyltetradecanamide;3,5-diaminobenzoic acid
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)C(N)=O.Nc1cc(N)cc(C(=O)O)c1.O=C(O)c1ccccc1
InChIInChI=1S/C24H49NO.C7H8N2O2.C7H6O2/c1-3-5-7-9-11-13-14-16-18-20-22-23(24(25)26)21-19-17-15-12-10-8-6-4-2;8-5-1-4(7(10)11)2-6(9)3-5;8-7(9)6-4-2-1-3-5-6/h23H,3-22H2,1-2H3,(H2,25,26);1-3H,8-9H2,(H,10,11);1-5H,(H,8,9)
InChIKeyZPEDPZFEGBCXLI-UHFFFAOYSA-N
MW641.94 g/mol
LogP9.86
Rot. Bonds23

About benzoic acid;2-decyltetradecanamide;3,5-diaminobenzoic acid

benzoic acid;2-decyltetradecanamide;3,5-diaminobenzoic acid (PubChem CID 162182158) has the molecular formula C38H63N3O5 and a molecular weight of 641.94 g/mol. Its IUPAC name is benzoic acid;2-decyltetradecanamide;3,5-diaminobenzoic acid.

Molecular Properties

Compound Namebenzoic acid;2-decyltetradecanamide;3,5-diaminobenzoic acid
PubChem CID162182158
Molecular FormulaC38H63N3O5
Molecular Weight641.94 g/mol
Exact Mass641.48
IUPAC Namebenzoic acid;2-decyltetradecanamide;3,5-diaminobenzoic acid
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)C(N)=O.Nc1cc(N)cc(C(=O)O)c1.O=C(O)c1ccccc1
InChIInChI=1S/C24H49NO.C7H8N2O2.C7H6O2/c1-3-5-7-9-11-13-14-16-18-20-22-23(24(25)26)21-19-17-15-12-10-8-6-4-2;8-5-1-4(7(10)11)2-6(9)3-5;8-7(9)6-4-2-1-3-5-6/h23H,3-22H2,1-2H3,(H2,25,26);1-3H,8-9H2,(H,10,11);1-5H,(H,8,9)
InChIKeyZPEDPZFEGBCXLI-UHFFFAOYSA-N
XLogP9.86
TPSA169.73 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.94
LogP ≤ 59.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;2-decyltetradecanamide;3,5-diaminobenzoic acid?
The IUPAC name of benzoic acid;2-decyltetradecanamide;3,5-diaminobenzoic acid (CID 162182158) is benzoic acid;2-decyltetradecanamide;3,5-diaminobenzoic acid.
What is the SMILES notation for benzoic acid;2-decyltetradecanamide;3,5-diaminobenzoic acid?
The canonical SMILES for benzoic acid;2-decyltetradecanamide;3,5-diaminobenzoic acid is CCCCCCCCCCCCC(CCCCCCCCCC)C(N)=O.Nc1cc(N)cc(C(=O)O)c1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2-decyltetradecanamide;3,5-diaminobenzoic acid?
The InChIKey is ZPEDPZFEGBCXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49NO.C7H8N2O2.C7H6O2/c1-3-5-7-9-11-13-14-16-18-20-22-23(24(25)26)21-19-17-15-12-10-8-6-4-2;8-5-1-4(7(10)11)2-6(9)3-5;8-7(9)6-4-2-1-3-5-6/h23H,3-22H2,1-2H3,(H2,25,26);1-3H,8-9H2,(H,10,11);1-5H,(H,8,9).
What are the key properties of benzoic acid;2-decyltetradecanamide;3,5-diaminobenzoic acid?
benzoic acid;2-decyltetradecanamide;3,5-diaminobenzoic acid has a molecular weight of 641.94 g/mol, XLogP of 9.86, 23 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2-decyltetradecanamide;3,5-diaminobenzoic acid is sourced from PubChem (CID 162182158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).