decyl-dimethyl-(11-sulfanylundecyl)azanium chloride

C23H50ClNS — CID 25269619

IUPACdecyl-dimethyl-(11-sulfanylundecyl)azanium chloride
SMILESCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCS.[Cl-]
InChIInChI=1S/C23H49NS.ClH/c1-4-5-6-7-8-12-15-18-21-24(2,3)22-19-16-13-10-9-11-14-17-20-23-25;/h4-23H2,1-3H3;1H
InChIKeyKRAKNKWETHCQOW-UHFFFAOYSA-N
MW408.18 g/mol
LogP4.65
Rot. Bonds20

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

decyl-dimethyl-(11-sulfanylundecyl)azanium chloride (PubChem CID 25269619) has the molecular formula C23H50ClNS and a molecular weight of 408.18 g/mol. Its IUPAC name is decyl-dimethyl-(11-sulfanylundecyl)azanium chloride.

Molecular Properties

Compound Namedecyl-dimethyl-(11-sulfanylundecyl)azanium chloride
PubChem CID25269619
Molecular FormulaC23H50ClNS
Molecular Weight408.18 g/mol
Exact Mass407.34
IUPAC Namedecyl-dimethyl-(11-sulfanylundecyl)azanium chloride
SMILESCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCS.[Cl-]
InChIInChI=1S/C23H49NS.ClH/c1-4-5-6-7-8-12-15-18-21-24(2,3)22-19-16-13-10-9-11-14-17-20-23-25;/h4-23H2,1-3H3;1H
InChIKeyKRAKNKWETHCQOW-UHFFFAOYSA-N
XLogP4.65
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.18
LogP ≤ 54.65
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

CID 25269274
CID 25269274
CID 25268922
CID 25268922
CID 25269621
CID 25269621
CID 3081181
CID 3081181
CID 25269275
CID 25269275
CID 90036880
CID 90036880
CID 11552684
CID 11552684
CID 11552685
CID 11552685
CID 20825045
CID 20825045
CID 22138737
CID 22138737
CID 57456254
CID 57456254
CID 71310936
CID 71310936

Frequently Asked Questions

What is the IUPAC name of decyl-dimethyl-(11-sulfanylundecyl)azanium chloride?
The IUPAC name of decyl-dimethyl-(11-sulfanylundecyl)azanium chloride (CID 25269619) is decyl-dimethyl-(11-sulfanylundecyl)azanium chloride.
What is the SMILES notation for decyl-dimethyl-(11-sulfanylundecyl)azanium chloride?
The canonical SMILES for decyl-dimethyl-(11-sulfanylundecyl)azanium chloride is CCCCCCCCCC[N+](C)(C)CCCCCCCCCCCS.[Cl-].
What is the InChIKey of decyl-dimethyl-(11-sulfanylundecyl)azanium chloride?
The InChIKey is KRAKNKWETHCQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49NS.ClH/c1-4-5-6-7-8-12-15-18-21-24(2,3)22-19-16-13-10-9-11-14-17-20-23-25;/h4-23H2,1-3H3;1H.
What are the key properties of decyl-dimethyl-(11-sulfanylundecyl)azanium chloride?
decyl-dimethyl-(11-sulfanylundecyl)azanium chloride has a molecular weight of 408.18 g/mol, XLogP of 4.65, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for decyl-dimethyl-(11-sulfanylundecyl)azanium chloride is sourced from PubChem (CID 25269619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).