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

C22H38ClNO2S — CID 3040170

IUPAC[1-butylsulfanyl-3-(dibutylamino)propan-2-yl] benzoate;hydrochloride
SMILESCCCCSCC(CN(CCCC)CCCC)OC(=O)c1ccccc1.Cl
InChIInChI=1S/C22H37NO2S.ClH/c1-4-7-15-23(16-8-5-2)18-21(19-26-17-9-6-3)25-22(24)20-13-11-10-12-14-20;/h10-14,21H,4-9,15-19H2,1-3H3;1H
InChIKeyYOCPXKKCGHYUNV-UHFFFAOYSA-N
MW416.07 g/mol
LogP6.07
Rot. Bonds15

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

[1-butylsulfanyl-3-(dibutylamino)propan-2-yl] benzoate;hydrochloride (PubChem CID 3040170) has the molecular formula C22H38ClNO2S and a molecular weight of 416.07 g/mol. Its IUPAC name is [1-butylsulfanyl-3-(dibutylamino)propan-2-yl] benzoate;hydrochloride.

Molecular Properties

Compound Name[1-butylsulfanyl-3-(dibutylamino)propan-2-yl] benzoate;hydrochloride
PubChem CID3040170
Molecular FormulaC22H38ClNO2S
Molecular Weight416.07 g/mol
Exact Mass415.23
IUPAC Name[1-butylsulfanyl-3-(dibutylamino)propan-2-yl] benzoate;hydrochloride
SMILESCCCCSCC(CN(CCCC)CCCC)OC(=O)c1ccccc1.Cl
InChIInChI=1S/C22H37NO2S.ClH/c1-4-7-15-23(16-8-5-2)18-21(19-26-17-9-6-3)25-22(24)20-13-11-10-12-14-20;/h10-14,21H,4-9,15-19H2,1-3H3;1H
InChIKeyYOCPXKKCGHYUNV-UHFFFAOYSA-N
XLogP6.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.07
LogP ≤ 56.07
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-butylsulfanyl-3-(dibutylamino)propan-2-yl] benzoate;hydrochloride?
The IUPAC name of [1-butylsulfanyl-3-(dibutylamino)propan-2-yl] benzoate;hydrochloride (CID 3040170) is [1-butylsulfanyl-3-(dibutylamino)propan-2-yl] benzoate;hydrochloride.
What is the SMILES notation for [1-butylsulfanyl-3-(dibutylamino)propan-2-yl] benzoate;hydrochloride?
The canonical SMILES for [1-butylsulfanyl-3-(dibutylamino)propan-2-yl] benzoate;hydrochloride is CCCCSCC(CN(CCCC)CCCC)OC(=O)c1ccccc1.Cl.
What is the InChIKey of [1-butylsulfanyl-3-(dibutylamino)propan-2-yl] benzoate;hydrochloride?
The InChIKey is YOCPXKKCGHYUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO2S.ClH/c1-4-7-15-23(16-8-5-2)18-21(19-26-17-9-6-3)25-22(24)20-13-11-10-12-14-20;/h10-14,21H,4-9,15-19H2,1-3H3;1H.
What are the key properties of [1-butylsulfanyl-3-(dibutylamino)propan-2-yl] benzoate;hydrochloride?
[1-butylsulfanyl-3-(dibutylamino)propan-2-yl] benzoate;hydrochloride has a molecular weight of 416.07 g/mol, XLogP of 6.07, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butylsulfanyl-3-(dibutylamino)propan-2-yl] benzoate;hydrochloride is sourced from PubChem (CID 3040170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).