2-carboxyethyl-hexadecyl-methylsulfanium bromide

C20H41BrO2S — CID 45048288

IUPAC2-carboxyethyl-hexadecyl-methylsulfanium bromide
SMILESCCCCCCCCCCCCCCCC[S+](C)CCC(=O)O.[Br-]
InChIInChI=1S/C20H40O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(2)19-17-20(21)22;/h3-19H2,1-2H3;1H
InChIKeyGZKWUVUVWSQXKA-UHFFFAOYSA-N
MW425.52 g/mol
LogP3.19
Rot. Bonds18

About 2-carboxyethyl-hexadecyl-methylsulfanium bromide

2-carboxyethyl-hexadecyl-methylsulfanium bromide (PubChem CID 45048288) has the molecular formula C20H41BrO2S and a molecular weight of 425.52 g/mol. Its IUPAC name is 2-carboxyethyl-hexadecyl-methylsulfanium bromide.

Molecular Properties

Compound Name2-carboxyethyl-hexadecyl-methylsulfanium bromide
PubChem CID45048288
Molecular FormulaC20H41BrO2S
Molecular Weight425.52 g/mol
Exact Mass424.20
IUPAC Name2-carboxyethyl-hexadecyl-methylsulfanium bromide
SMILESCCCCCCCCCCCCCCCC[S+](C)CCC(=O)O.[Br-]
InChIInChI=1S/C20H40O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(2)19-17-20(21)22;/h3-19H2,1-2H3;1H
InChIKeyGZKWUVUVWSQXKA-UHFFFAOYSA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

butane;bis(dodecanoic acid)
CID 173065671
bis(butanedioic acid);decane
CID 159628544
4-dodecanoyloxy-4-oxobutanoic acid
CID 18175857
decanedioic acid;dodecane
CID 159822517
dodecanoic acid
CID 158803546
decanoic acid;pentadecanoic acid
CID 157343657
henicosane;tetracontanoic acid
CID 175935348
butane;hexanoic acid
CID 87467677
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-hexadecyl-methylsulfanium bromide?
The IUPAC name of 2-carboxyethyl-hexadecyl-methylsulfanium bromide (CID 45048288) is 2-carboxyethyl-hexadecyl-methylsulfanium bromide.
What is the SMILES notation for 2-carboxyethyl-hexadecyl-methylsulfanium bromide?
The canonical SMILES for 2-carboxyethyl-hexadecyl-methylsulfanium bromide is CCCCCCCCCCCCCCCC[S+](C)CCC(=O)O.[Br-].
What is the InChIKey of 2-carboxyethyl-hexadecyl-methylsulfanium bromide?
The InChIKey is GZKWUVUVWSQXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(2)19-17-20(21)22;/h3-19H2,1-2H3;1H.
What are the key properties of 2-carboxyethyl-hexadecyl-methylsulfanium bromide?
2-carboxyethyl-hexadecyl-methylsulfanium bromide has a molecular weight of 425.52 g/mol, XLogP of 3.19, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-hexadecyl-methylsulfanium bromide is sourced from PubChem (CID 45048288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).