dimethyl-(11-sulfanylundecyl)-tetradecylazanium chloride

C27H58ClNS — CID 25268922

IUPACdimethyl-(11-sulfanylundecyl)-tetradecylazanium chloride
SMILESCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCS.[Cl-]
InChIInChI=1S/C27H57NS.ClH/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;1H
InChIKeyATWPOZLMLPTTAT-UHFFFAOYSA-N
MW464.29 g/mol
LogP6.21
Rot. Bonds24

About dimethyl-(11-sulfanylundecyl)-tetradecylazanium chloride

dimethyl-(11-sulfanylundecyl)-tetradecylazanium chloride (PubChem CID 25268922) has the molecular formula C27H58ClNS and a molecular weight of 464.29 g/mol. Its IUPAC name is dimethyl-(11-sulfanylundecyl)-tetradecylazanium chloride.

Molecular Properties

Compound Namedimethyl-(11-sulfanylundecyl)-tetradecylazanium chloride
PubChem CID25268922
Molecular FormulaC27H58ClNS
Molecular Weight464.29 g/mol
Exact Mass463.40
IUPAC Namedimethyl-(11-sulfanylundecyl)-tetradecylazanium chloride
SMILESCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCS.[Cl-]
InChIInChI=1S/C27H57NS.ClH/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;1H
InChIKeyATWPOZLMLPTTAT-UHFFFAOYSA-N
XLogP6.21
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.29
LogP ≤ 56.21
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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Related Compounds

N,N,N-trimethyl(11-mercaptoundecyl)ammonium chloride
CID 25269274
Decyl-dimethyl-(11-sulfanylundecyl)azanium chloride
CID 25269619
Dodecyl-dimethyl-(11-sulfanylundecyl)azanium chloride
CID 25269621
Bis(beta-dimethyl octylammonium ethyl)disulfide
CID 3081181
N,N,N-Trimethyl-11-sulfanylundecan-1-aminium
CID 25269275
(16-Mercaptohexadecyl)trimethylammonium bromide
CID 90036880
1-Dodecanaminium, N,N,N-triethyl-12-mercapto-, bromide
CID 11552684
Triethyl(12-sulfanyldodecyl)azanium
CID 11552685
Hexadecyl-dimethyl-(2-sulfanylethyl)azanium
CID 20825045
Trimethyl(10-sulfanyldecyl)azanium
CID 22138737
Methyl-dioctyl-(3-sulfanylpropyl)azanium
CID 57456254
N,N,N-Trimethyl-11-sulfanylundecan-1-aminium bromide
CID 71310936

Frequently Asked Questions

What is the IUPAC name of dimethyl-(11-sulfanylundecyl)-tetradecylazanium chloride?
The IUPAC name of dimethyl-(11-sulfanylundecyl)-tetradecylazanium chloride (CID 25268922) is dimethyl-(11-sulfanylundecyl)-tetradecylazanium chloride.
What is the SMILES notation for dimethyl-(11-sulfanylundecyl)-tetradecylazanium chloride?
The canonical SMILES for dimethyl-(11-sulfanylundecyl)-tetradecylazanium chloride is CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCS.[Cl-].
What is the InChIKey of dimethyl-(11-sulfanylundecyl)-tetradecylazanium chloride?
The InChIKey is ATWPOZLMLPTTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H57NS.ClH/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;1H.
What are the key properties of dimethyl-(11-sulfanylundecyl)-tetradecylazanium chloride?
dimethyl-(11-sulfanylundecyl)-tetradecylazanium chloride has a molecular weight of 464.29 g/mol, XLogP of 6.21, 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 chloride is sourced from PubChem (CID 25268922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).