dodecylsulfanylmethyl(2,2,2-trihydroxyethyl)azanium chloride

C15H34ClNO3S — CID 159140565

IUPACdodecylsulfanylmethyl(2,2,2-trihydroxyethyl)azanium chloride
SMILESCCCCCCCCCCCCSC[NH2+]CC(O)(O)O.[Cl-]
InChIInChI=1S/C15H33NO3S.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-20-14-16-13-15(17,18)19;/h16-19H,2-14H2,1H3;1H
InChIKeyKIAQTPPUOFHVHM-UHFFFAOYSA-N
MW343.96 g/mol
LogP-1.20
Rot. Bonds15

About dodecylsulfanylmethyl(2,2,2-trihydroxyethyl)azanium chloride

dodecylsulfanylmethyl(2,2,2-trihydroxyethyl)azanium chloride (PubChem CID 159140565) has the molecular formula C15H34ClNO3S and a molecular weight of 343.96 g/mol. Its IUPAC name is dodecylsulfanylmethyl(2,2,2-trihydroxyethyl)azanium chloride.

Molecular Properties

Compound Namedodecylsulfanylmethyl(2,2,2-trihydroxyethyl)azanium chloride
PubChem CID159140565
Molecular FormulaC15H34ClNO3S
Molecular Weight343.96 g/mol
Exact Mass343.19
IUPAC Namedodecylsulfanylmethyl(2,2,2-trihydroxyethyl)azanium chloride
SMILESCCCCCCCCCCCCSC[NH2+]CC(O)(O)O.[Cl-]
InChIInChI=1S/C15H33NO3S.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-20-14-16-13-15(17,18)19;/h16-19H,2-14H2,1H3;1H
InChIKeyKIAQTPPUOFHVHM-UHFFFAOYSA-N
XLogP-1.20
TPSA77.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.96
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

dotetracontyl(2,2,2-trihydroxyethyl)azanium bromide
CID 141296843
1-hexylsulfanylicosane
CID 87077585
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-tetracosylsulfanyloctacosane
CID 87077758
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanyloctadecane
CID 21424485
1-hexylsulfanyltetradecane
CID 87077491
1-tetracosylsulfanyltetracosane
CID 14647813
1-decylsulfanyldecane;hydrofluoride
CID 174965550

Frequently Asked Questions

What is the IUPAC name of dodecylsulfanylmethyl(2,2,2-trihydroxyethyl)azanium chloride?
The IUPAC name of dodecylsulfanylmethyl(2,2,2-trihydroxyethyl)azanium chloride (CID 159140565) is dodecylsulfanylmethyl(2,2,2-trihydroxyethyl)azanium chloride.
What is the SMILES notation for dodecylsulfanylmethyl(2,2,2-trihydroxyethyl)azanium chloride?
The canonical SMILES for dodecylsulfanylmethyl(2,2,2-trihydroxyethyl)azanium chloride is CCCCCCCCCCCCSC[NH2+]CC(O)(O)O.[Cl-].
What is the InChIKey of dodecylsulfanylmethyl(2,2,2-trihydroxyethyl)azanium chloride?
The InChIKey is KIAQTPPUOFHVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33NO3S.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-20-14-16-13-15(17,18)19;/h16-19H,2-14H2,1H3;1H.
What are the key properties of dodecylsulfanylmethyl(2,2,2-trihydroxyethyl)azanium chloride?
dodecylsulfanylmethyl(2,2,2-trihydroxyethyl)azanium chloride has a molecular weight of 343.96 g/mol, XLogP of -1.20, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecylsulfanylmethyl(2,2,2-trihydroxyethyl)azanium chloride is sourced from PubChem (CID 159140565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).