dodecyl-dimethyl-(11-sulfanylundecyl)azanium

C25H54NS+ — CID 25269622

IUPACdodecyl-dimethyl-(11-sulfanylundecyl)azanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCS
InChIInChI=1S/C25H53NS/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/p+1
InChIKeyRYYHGMHTPJQSCW-UHFFFAOYSA-O
MW400.78 g/mol
LogP8.42
Rot. Bonds22

About dodecyl-dimethyl-(11-sulfanylundecyl)azanium

dodecyl-dimethyl-(11-sulfanylundecyl)azanium (PubChem CID 25269622) has the molecular formula C25H54NS+ and a molecular weight of 400.78 g/mol. Its IUPAC name is dodecyl-dimethyl-(11-sulfanylundecyl)azanium.

Molecular Properties

Compound Namedodecyl-dimethyl-(11-sulfanylundecyl)azanium
PubChem CID25269622
Molecular FormulaC25H54NS+
Molecular Weight400.78 g/mol
Exact Mass400.40
IUPAC Namedodecyl-dimethyl-(11-sulfanylundecyl)azanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCS
InChIInChI=1S/C25H53NS/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/p+1
InChIKeyRYYHGMHTPJQSCW-UHFFFAOYSA-O
XLogP8.42
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.78
LogP ≤ 58.42
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?
The IUPAC name of dodecyl-dimethyl-(11-sulfanylundecyl)azanium (CID 25269622) is dodecyl-dimethyl-(11-sulfanylundecyl)azanium.
What is the SMILES notation for dodecyl-dimethyl-(11-sulfanylundecyl)azanium?
The canonical SMILES for dodecyl-dimethyl-(11-sulfanylundecyl)azanium is CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCS.
What is the InChIKey of dodecyl-dimethyl-(11-sulfanylundecyl)azanium?
The InChIKey is RYYHGMHTPJQSCW-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H53NS/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/p+1.
What are the key properties of dodecyl-dimethyl-(11-sulfanylundecyl)azanium?
dodecyl-dimethyl-(11-sulfanylundecyl)azanium has a molecular weight of 400.78 g/mol, XLogP of 8.42, 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 is sourced from PubChem (CID 25269622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).