3-(9,10-dimethyloctadecanoylsulfanyl)propyl-trimethylazanium

C26H54NOS+ — CID 89159632

IUPAC3-(9,10-dimethyloctadecanoylsulfanyl)propyl-trimethylazanium
SMILESCCCCCCCCC(C)C(C)CCCCCCCC(=O)SCCC[N+](C)(C)C
InChIInChI=1S/C26H54NOS/c1-7-8-9-10-12-15-19-24(2)25(3)20-16-13-11-14-17-21-26(28)29-23-18-22-27(4,5)6/h24-25H,7-23H2,1-6H3/q+1
InChIKeyNAZUEBPLDPMDRH-UHFFFAOYSA-N
MW428.79 g/mol
LogP8.10
Rot. Bonds20

About 3-(9,10-dimethyloctadecanoylsulfanyl)propyl-trimethylazanium

3-(9,10-dimethyloctadecanoylsulfanyl)propyl-trimethylazanium (PubChem CID 89159632) has the molecular formula C26H54NOS+ and a molecular weight of 428.79 g/mol. Its IUPAC name is 3-(9,10-dimethyloctadecanoylsulfanyl)propyl-trimethylazanium.

Molecular Properties

Compound Name3-(9,10-dimethyloctadecanoylsulfanyl)propyl-trimethylazanium
PubChem CID89159632
Molecular FormulaC26H54NOS+
Molecular Weight428.79 g/mol
Exact Mass428.39
IUPAC Name3-(9,10-dimethyloctadecanoylsulfanyl)propyl-trimethylazanium
SMILESCCCCCCCCC(C)C(C)CCCCCCCC(=O)SCCC[N+](C)(C)C
InChIInChI=1S/C26H54NOS/c1-7-8-9-10-12-15-19-24(2)25(3)20-16-13-11-14-17-21-26(28)29-23-18-22-27(4,5)6/h24-25H,7-23H2,1-6H3/q+1
InChIKeyNAZUEBPLDPMDRH-UHFFFAOYSA-N
XLogP8.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.79
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-hexanoylsulfanylethyl(trimethyl)azanium
CID 11608230
S-butyl nonanethioate
CID 10421399
trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethylsulfanyl]octanoyl]sulfanylethyl]azanium diiodide
CID 44657962
2-hydroxyethyl-dimethyl-(2-octadecanoylsulfanylethyl)azanium
CID 19965971
9-S-[4-[bis(2-hydroxydodecyl)amino]butyl] 1-S-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl] nonanebis(thioate)
CID 163747230
[4-hexadecanoylsulfanyl-1-(trimethylazaniumyl)butan-2-yl] hydrogen phosphate
CID 172808212
11,12-dimethyltricosane
CID 173430605
16,17-dimethyltritriacontane
CID 91506561
(10S,11S)-10,11-dimethylicosane
CID 14870619
11,12-dimethyloctacosane
CID 23345853
8,9-dimethylhexacosane
CID 160651612
9-methyl-11-octan-2-yl-10-octylnonadecanedioic acid
CID 58224531

Frequently Asked Questions

What is the IUPAC name of 3-(9,10-dimethyloctadecanoylsulfanyl)propyl-trimethylazanium?
The IUPAC name of 3-(9,10-dimethyloctadecanoylsulfanyl)propyl-trimethylazanium (CID 89159632) is 3-(9,10-dimethyloctadecanoylsulfanyl)propyl-trimethylazanium.
What is the SMILES notation for 3-(9,10-dimethyloctadecanoylsulfanyl)propyl-trimethylazanium?
The canonical SMILES for 3-(9,10-dimethyloctadecanoylsulfanyl)propyl-trimethylazanium is CCCCCCCCC(C)C(C)CCCCCCCC(=O)SCCC[N+](C)(C)C.
What is the InChIKey of 3-(9,10-dimethyloctadecanoylsulfanyl)propyl-trimethylazanium?
The InChIKey is NAZUEBPLDPMDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54NOS/c1-7-8-9-10-12-15-19-24(2)25(3)20-16-13-11-14-17-21-26(28)29-23-18-22-27(4,5)6/h24-25H,7-23H2,1-6H3/q+1.
What are the key properties of 3-(9,10-dimethyloctadecanoylsulfanyl)propyl-trimethylazanium?
3-(9,10-dimethyloctadecanoylsulfanyl)propyl-trimethylazanium has a molecular weight of 428.79 g/mol, XLogP of 8.10, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,10-dimethyloctadecanoylsulfanyl)propyl-trimethylazanium is sourced from PubChem (CID 89159632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).