3-[6-(decanoylamino)hexanoylamino]-4-hexanoyloxybenzenesulfonic acid

C28H46N2O7S — CID 57255329

IUPAC3-[6-(decanoylamino)hexanoylamino]-4-hexanoyloxybenzenesulfonic acid
SMILESCCCCCCCCCC(=O)NCCCCCC(=O)Nc1cc(S(=O)(=O)O)ccc1OC(=O)CCCCC
InChIInChI=1S/C28H46N2O7S/c1-3-5-7-8-9-10-13-16-26(31)29-21-15-11-14-17-27(32)30-24-22-23(38(34,35)36)19-20-25(24)37-28(33)18-12-6-4-2/h19-20,22H,3-18,21H2,1-2H3,(H,29,31)(H,30,32)(H,34,35,36)
InChIKeyIDGWXQXJYOBTEA-UHFFFAOYSA-N
MW554.75 g/mol
LogP6.17
Rot. Bonds21

About 3-[6-(decanoylamino)hexanoylamino]-4-hexanoyloxybenzenesulfonic acid

3-[6-(decanoylamino)hexanoylamino]-4-hexanoyloxybenzenesulfonic acid (PubChem CID 57255329) has the molecular formula C28H46N2O7S and a molecular weight of 554.75 g/mol. Its IUPAC name is 3-[6-(decanoylamino)hexanoylamino]-4-hexanoyloxybenzenesulfonic acid.

Molecular Properties

Compound Name3-[6-(decanoylamino)hexanoylamino]-4-hexanoyloxybenzenesulfonic acid
PubChem CID57255329
Molecular FormulaC28H46N2O7S
Molecular Weight554.75 g/mol
Exact Mass554.30
IUPAC Name3-[6-(decanoylamino)hexanoylamino]-4-hexanoyloxybenzenesulfonic acid
SMILESCCCCCCCCCC(=O)NCCCCCC(=O)Nc1cc(S(=O)(=O)O)ccc1OC(=O)CCCCC
InChIInChI=1S/C28H46N2O7S/c1-3-5-7-8-9-10-13-16-26(31)29-21-15-11-14-17-27(32)30-24-22-23(38(34,35)36)19-20-25(24)37-28(33)18-12-6-4-2/h19-20,22H,3-18,21H2,1-2H3,(H,29,31)(H,30,32)(H,34,35,36)
InChIKeyIDGWXQXJYOBTEA-UHFFFAOYSA-N
XLogP6.17
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.75
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[2-(hexanoylamino)-4-methylphenyl] hexanoate
CID 175062728
2-[6-(decanoylamino)hexanoyloxy]benzenesulfonic acid
CID 21226520
sodium 4-[5-(nonanoylamino)pentanoyloxy]benzenesulfonate
CID 23682249
phenyl 6-(decanoylamino)hexanoate;sulfuric acid
CID 23211099
methyl 5-(octadecanoylamino)pentanoate
CID 155660844
methyl 6-(nonanoylamino)hexanoate
CID 43423430
methyl 10-(octadecanoylamino)decanoate
CID 54073329
4-heptacosanoyloxybenzenesulfonic acid
CID 56605558
4-octacosanoyloxybenzenesulfonic acid
CID 56632110
4-hexanoyloxybenzenesulfonic acid
CID 12010409
methyl 4-(tridecanoylamino)butanoate
CID 101398455
N-tetradecyloctanamide
CID 151737522

Frequently Asked Questions

What is the IUPAC name of 3-[6-(decanoylamino)hexanoylamino]-4-hexanoyloxybenzenesulfonic acid?
The IUPAC name of 3-[6-(decanoylamino)hexanoylamino]-4-hexanoyloxybenzenesulfonic acid (CID 57255329) is 3-[6-(decanoylamino)hexanoylamino]-4-hexanoyloxybenzenesulfonic acid.
What is the SMILES notation for 3-[6-(decanoylamino)hexanoylamino]-4-hexanoyloxybenzenesulfonic acid?
The canonical SMILES for 3-[6-(decanoylamino)hexanoylamino]-4-hexanoyloxybenzenesulfonic acid is CCCCCCCCCC(=O)NCCCCCC(=O)Nc1cc(S(=O)(=O)O)ccc1OC(=O)CCCCC.
What is the InChIKey of 3-[6-(decanoylamino)hexanoylamino]-4-hexanoyloxybenzenesulfonic acid?
The InChIKey is IDGWXQXJYOBTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N2O7S/c1-3-5-7-8-9-10-13-16-26(31)29-21-15-11-14-17-27(32)30-24-22-23(38(34,35)36)19-20-25(24)37-28(33)18-12-6-4-2/h19-20,22H,3-18,21H2,1-2H3,(H,29,31)(H,30,32)(H,34,35,36).
What are the key properties of 3-[6-(decanoylamino)hexanoylamino]-4-hexanoyloxybenzenesulfonic acid?
3-[6-(decanoylamino)hexanoylamino]-4-hexanoyloxybenzenesulfonic acid has a molecular weight of 554.75 g/mol, XLogP of 6.17, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(decanoylamino)hexanoylamino]-4-hexanoyloxybenzenesulfonic acid is sourced from PubChem (CID 57255329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).