1-(3-piperidin-1-ylpropylsulfanyl)octadecan-2-ol;hydrochloride

C26H54ClNOS — CID 70616867

IUPAC1-(3-piperidin-1-ylpropylsulfanyl)octadecan-2-ol;hydrochloride
SMILESCCCCCCCCCCCCCCCCC(O)CSCCCN1CCCCC1.Cl
InChIInChI=1S/C26H53NOS.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-26(28)25-29-24-19-23-27-21-17-15-18-22-27;/h26,28H,2-25H2,1H3;1H
InChIKeyBGWNQYUATHWVFW-UHFFFAOYSA-N
MW464.24 g/mol
LogP8.25
Rot. Bonds21

About 1-(3-piperidin-1-ylpropylsulfanyl)octadecan-2-ol;hydrochloride

1-(3-piperidin-1-ylpropylsulfanyl)octadecan-2-ol;hydrochloride (PubChem CID 70616867) has the molecular formula C26H54ClNOS and a molecular weight of 464.24 g/mol. Its IUPAC name is 1-(3-piperidin-1-ylpropylsulfanyl)octadecan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(3-piperidin-1-ylpropylsulfanyl)octadecan-2-ol;hydrochloride
PubChem CID70616867
Molecular FormulaC26H54ClNOS
Molecular Weight464.24 g/mol
Exact Mass463.36
IUPAC Name1-(3-piperidin-1-ylpropylsulfanyl)octadecan-2-ol;hydrochloride
SMILESCCCCCCCCCCCCCCCCC(O)CSCCCN1CCCCC1.Cl
InChIInChI=1S/C26H53NOS.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-26(28)25-29-24-19-23-27-21-17-15-18-22-27;/h26,28H,2-25H2,1H3;1H
InChIKeyBGWNQYUATHWVFW-UHFFFAOYSA-N
XLogP8.25
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.24
LogP ≤ 58.25
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

1-dodecylsulfanyl-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 70616979
(2S)-1-(azepan-1-yl)-3-butylsulfanylpropan-2-ol
CID 2255692
1-propylsulfanyloctan-2-ol
CID 65130128
1-tetradecylpiperidine;hydrochloride
CID 71325293
1-decylpiperidine
CID 4649960
1-dodecylazepane
CID 3366129
1-octylazonane
CID 20533821
1-[2-[decyl-[2-(didecylamino)ethyl]amino]ethyl-(2-piperidin-1-ylethyl)amino]dodecan-2-ol
CID 58527607
1-(4-pentylnonyl)piperidine
CID 68557490
1-(1-butylsulfanyloctan-2-yloxymethyl)piperidine
CID 138377056
1-butylpiperidine;hexane;1-hexylpiperidine
CID 156727490
CID 162323144
CID 162323144

Frequently Asked Questions

What is the IUPAC name of 1-(3-piperidin-1-ylpropylsulfanyl)octadecan-2-ol;hydrochloride?
The IUPAC name of 1-(3-piperidin-1-ylpropylsulfanyl)octadecan-2-ol;hydrochloride (CID 70616867) is 1-(3-piperidin-1-ylpropylsulfanyl)octadecan-2-ol;hydrochloride.
What is the SMILES notation for 1-(3-piperidin-1-ylpropylsulfanyl)octadecan-2-ol;hydrochloride?
The canonical SMILES for 1-(3-piperidin-1-ylpropylsulfanyl)octadecan-2-ol;hydrochloride is CCCCCCCCCCCCCCCCC(O)CSCCCN1CCCCC1.Cl.
What is the InChIKey of 1-(3-piperidin-1-ylpropylsulfanyl)octadecan-2-ol;hydrochloride?
The InChIKey is BGWNQYUATHWVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53NOS.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-26(28)25-29-24-19-23-27-21-17-15-18-22-27;/h26,28H,2-25H2,1H3;1H.
What are the key properties of 1-(3-piperidin-1-ylpropylsulfanyl)octadecan-2-ol;hydrochloride?
1-(3-piperidin-1-ylpropylsulfanyl)octadecan-2-ol;hydrochloride has a molecular weight of 464.24 g/mol, XLogP of 8.25, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-piperidin-1-ylpropylsulfanyl)octadecan-2-ol;hydrochloride is sourced from PubChem (CID 70616867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).