dodecyl-dimethyl-(11-sulfanylundecyl)azanium chloride

C25H54ClNS — CID 25269621

IUPACdodecyl-dimethyl-(11-sulfanylundecyl)azanium chloride
SMILESCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCS.[Cl-]
InChIInChI=1S/C25H53NS.ClH/c1-4-5-6-7-8-9-11-14-17-20-23-26(2,3)24-21-18-15-12-10-13-16-19-22-25-27;/h4-25H2,1-3H3;1H
InChIKeyWVGKGXVBVPZUCF-UHFFFAOYSA-N
MW436.23 g/mol
LogP5.43
Rot. Bonds22

About dodecyl-dimethyl-(11-sulfanylundecyl)azanium chloride

dodecyl-dimethyl-(11-sulfanylundecyl)azanium chloride (PubChem CID 25269621) has the molecular formula C25H54ClNS and a molecular weight of 436.23 g/mol. Its IUPAC name is dodecyl-dimethyl-(11-sulfanylundecyl)azanium chloride.

Molecular Properties

Compound Namedodecyl-dimethyl-(11-sulfanylundecyl)azanium chloride
PubChem CID25269621
Molecular FormulaC25H54ClNS
Molecular Weight436.23 g/mol
Exact Mass435.37
IUPAC Namedodecyl-dimethyl-(11-sulfanylundecyl)azanium chloride
SMILESCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCS.[Cl-]
InChIInChI=1S/C25H53NS.ClH/c1-4-5-6-7-8-9-11-14-17-20-23-26(2,3)24-21-18-15-12-10-13-16-19-22-25-27;/h4-25H2,1-3H3;1H
InChIKeyWVGKGXVBVPZUCF-UHFFFAOYSA-N
XLogP5.43
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.23
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dodecyl-dimethyl-(11-sulfanylundecyl)azanium chloride?
The IUPAC name of dodecyl-dimethyl-(11-sulfanylundecyl)azanium chloride (CID 25269621) is dodecyl-dimethyl-(11-sulfanylundecyl)azanium chloride.
What is the SMILES notation for dodecyl-dimethyl-(11-sulfanylundecyl)azanium chloride?
The canonical SMILES for dodecyl-dimethyl-(11-sulfanylundecyl)azanium chloride is CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCS.[Cl-].
What is the InChIKey of dodecyl-dimethyl-(11-sulfanylundecyl)azanium chloride?
The InChIKey is WVGKGXVBVPZUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53NS.ClH/c1-4-5-6-7-8-9-11-14-17-20-23-26(2,3)24-21-18-15-12-10-13-16-19-22-25-27;/h4-25H2,1-3H3;1H.
What are the key properties of dodecyl-dimethyl-(11-sulfanylundecyl)azanium chloride?
dodecyl-dimethyl-(11-sulfanylundecyl)azanium chloride has a molecular weight of 436.23 g/mol, XLogP of 5.43, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-dimethyl-(11-sulfanylundecyl)azanium chloride is sourced from PubChem (CID 25269621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).