[1-(dibutylamino)-3-propylsulfanylpropan-2-yl] benzoate;hydrochloride

C21H36ClNO2S — CID 3040168

IUPAC[1-(dibutylamino)-3-propylsulfanylpropan-2-yl] benzoate;hydrochloride
SMILESCCCCN(CCCC)CC(CSCCC)OC(=O)c1ccccc1.Cl
InChIInChI=1S/C21H35NO2S.ClH/c1-4-7-14-22(15-8-5-2)17-20(18-25-16-6-3)24-21(23)19-12-10-9-11-13-19;/h9-13,20H,4-8,14-18H2,1-3H3;1H
InChIKeyGNXNYYJQMCBCBQ-UHFFFAOYSA-N
MW402.04 g/mol
LogP5.68
Rot. Bonds14

About [1-(dibutylamino)-3-propylsulfanylpropan-2-yl] benzoate;hydrochloride

[1-(dibutylamino)-3-propylsulfanylpropan-2-yl] benzoate;hydrochloride (PubChem CID 3040168) has the molecular formula C21H36ClNO2S and a molecular weight of 402.04 g/mol. Its IUPAC name is [1-(dibutylamino)-3-propylsulfanylpropan-2-yl] benzoate;hydrochloride.

Molecular Properties

Compound Name[1-(dibutylamino)-3-propylsulfanylpropan-2-yl] benzoate;hydrochloride
PubChem CID3040168
Molecular FormulaC21H36ClNO2S
Molecular Weight402.04 g/mol
Exact Mass401.22
IUPAC Name[1-(dibutylamino)-3-propylsulfanylpropan-2-yl] benzoate;hydrochloride
SMILESCCCCN(CCCC)CC(CSCCC)OC(=O)c1ccccc1.Cl
InChIInChI=1S/C21H35NO2S.ClH/c1-4-7-14-22(15-8-5-2)17-20(18-25-16-6-3)24-21(23)19-12-10-9-11-13-19;/h9-13,20H,4-8,14-18H2,1-3H3;1H
InChIKeyGNXNYYJQMCBCBQ-UHFFFAOYSA-N
XLogP5.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.04
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [1-(dibutylamino)-3-propylsulfanylpropan-2-yl] benzoate;hydrochloride?
The IUPAC name of [1-(dibutylamino)-3-propylsulfanylpropan-2-yl] benzoate;hydrochloride (CID 3040168) is [1-(dibutylamino)-3-propylsulfanylpropan-2-yl] benzoate;hydrochloride.
What is the SMILES notation for [1-(dibutylamino)-3-propylsulfanylpropan-2-yl] benzoate;hydrochloride?
The canonical SMILES for [1-(dibutylamino)-3-propylsulfanylpropan-2-yl] benzoate;hydrochloride is CCCCN(CCCC)CC(CSCCC)OC(=O)c1ccccc1.Cl.
What is the InChIKey of [1-(dibutylamino)-3-propylsulfanylpropan-2-yl] benzoate;hydrochloride?
The InChIKey is GNXNYYJQMCBCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO2S.ClH/c1-4-7-14-22(15-8-5-2)17-20(18-25-16-6-3)24-21(23)19-12-10-9-11-13-19;/h9-13,20H,4-8,14-18H2,1-3H3;1H.
What are the key properties of [1-(dibutylamino)-3-propylsulfanylpropan-2-yl] benzoate;hydrochloride?
[1-(dibutylamino)-3-propylsulfanylpropan-2-yl] benzoate;hydrochloride has a molecular weight of 402.04 g/mol, XLogP of 5.68, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dibutylamino)-3-propylsulfanylpropan-2-yl] benzoate;hydrochloride is sourced from PubChem (CID 3040168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).