dimethyl-(11-sulfanylundecyl)-tetradecylazanium

C27H58NS+ — CID 25268923

IUPACdimethyl-(11-sulfanylundecyl)-tetradecylazanium
SMILESCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCS
InChIInChI=1S/C27H57NS/c1-4-5-6-7-8-9-10-11-13-16-19-22-25-28(2,3)26-23-20-17-14-12-15-18-21-24-27-29/h4-27H2,1-3H3/p+1
InChIKeyLVMVPONUHDULIR-UHFFFAOYSA-O
MW428.84 g/mol
LogP9.20
Rot. Bonds24

About dimethyl-(11-sulfanylundecyl)-tetradecylazanium

dimethyl-(11-sulfanylundecyl)-tetradecylazanium (PubChem CID 25268923) has the molecular formula C27H58NS+ and a molecular weight of 428.84 g/mol. Its IUPAC name is dimethyl-(11-sulfanylundecyl)-tetradecylazanium.

Molecular Properties

Compound Namedimethyl-(11-sulfanylundecyl)-tetradecylazanium
PubChem CID25268923
Molecular FormulaC27H58NS+
Molecular Weight428.84 g/mol
Exact Mass428.43
IUPAC Namedimethyl-(11-sulfanylundecyl)-tetradecylazanium
SMILESCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCS
InChIInChI=1S/C27H57NS/c1-4-5-6-7-8-9-10-11-13-16-19-22-25-28(2,3)26-23-20-17-14-12-15-18-21-24-27-29/h4-27H2,1-3H3/p+1
InChIKeyLVMVPONUHDULIR-UHFFFAOYSA-O
XLogP9.20
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.84
LogP ≤ 59.20
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 dimethyl-(11-sulfanylundecyl)-tetradecylazanium?
The IUPAC name of dimethyl-(11-sulfanylundecyl)-tetradecylazanium (CID 25268923) is dimethyl-(11-sulfanylundecyl)-tetradecylazanium.
What is the SMILES notation for dimethyl-(11-sulfanylundecyl)-tetradecylazanium?
The canonical SMILES for dimethyl-(11-sulfanylundecyl)-tetradecylazanium is CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCS.
What is the InChIKey of dimethyl-(11-sulfanylundecyl)-tetradecylazanium?
The InChIKey is LVMVPONUHDULIR-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H57NS/c1-4-5-6-7-8-9-10-11-13-16-19-22-25-28(2,3)26-23-20-17-14-12-15-18-21-24-27-29/h4-27H2,1-3H3/p+1.
What are the key properties of dimethyl-(11-sulfanylundecyl)-tetradecylazanium?
dimethyl-(11-sulfanylundecyl)-tetradecylazanium has a molecular weight of 428.84 g/mol, XLogP of 9.20, 24 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(11-sulfanylundecyl)-tetradecylazanium is sourced from PubChem (CID 25268923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).