trimethyl(16-sulfanylhexadecyl)azanium bromide

C19H42BrNS — CID 90036880

IUPACtrimethyl(16-sulfanylhexadecyl)azanium bromide
SMILESC[N+](C)(C)CCCCCCCCCCCCCCCCS.[Br-]
InChIInChI=1S/C19H41NS.BrH/c1-20(2,3)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21;/h4-19H2,1-3H3;1H
InChIKeyYOWQTEIQEJTXFX-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.09
Rot. Bonds16

About trimethyl(16-sulfanylhexadecyl)azanium bromide

trimethyl(16-sulfanylhexadecyl)azanium bromide (PubChem CID 90036880) has the molecular formula C19H42BrNS and a molecular weight of 396.52 g/mol. Its IUPAC name is trimethyl(16-sulfanylhexadecyl)azanium bromide.

Molecular Properties

Compound Nametrimethyl(16-sulfanylhexadecyl)azanium bromide
PubChem CID90036880
Molecular FormulaC19H42BrNS
Molecular Weight396.52 g/mol
Exact Mass395.22
IUPAC Nametrimethyl(16-sulfanylhexadecyl)azanium bromide
SMILESC[N+](C)(C)CCCCCCCCCCCCCCCCS.[Br-]
InChIInChI=1S/C19H41NS.BrH/c1-20(2,3)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21;/h4-19H2,1-3H3;1H
InChIKeyYOWQTEIQEJTXFX-UHFFFAOYSA-N
XLogP3.09
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.09
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 25269619
CID 25269619
CID 25269621
CID 25269621
CID 3081181
CID 3081181
CID 25269275
CID 25269275
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 trimethyl(16-sulfanylhexadecyl)azanium bromide?
The IUPAC name of trimethyl(16-sulfanylhexadecyl)azanium bromide (CID 90036880) is trimethyl(16-sulfanylhexadecyl)azanium bromide.
What is the SMILES notation for trimethyl(16-sulfanylhexadecyl)azanium bromide?
The canonical SMILES for trimethyl(16-sulfanylhexadecyl)azanium bromide is C[N+](C)(C)CCCCCCCCCCCCCCCCS.[Br-].
What is the InChIKey of trimethyl(16-sulfanylhexadecyl)azanium bromide?
The InChIKey is YOWQTEIQEJTXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41NS.BrH/c1-20(2,3)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21;/h4-19H2,1-3H3;1H.
What are the key properties of trimethyl(16-sulfanylhexadecyl)azanium bromide?
trimethyl(16-sulfanylhexadecyl)azanium bromide has a molecular weight of 396.52 g/mol, XLogP of 3.09, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(16-sulfanylhexadecyl)azanium bromide is sourced from PubChem (CID 90036880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).