trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethylsulfanyl]octanoyl]sulfanylethyl]azanium diiodide

C18H38I2N2O2S2 — CID 44657962

IUPACtrimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethylsulfanyl]octanoyl]sulfanylethyl]azanium diiodide
SMILESC[N+](C)(C)CCSC(=O)CCCCCCC(=O)SCC[N+](C)(C)C.[I-].[I-]
InChIInChI=1S/C18H38N2O2S2.2HI/c1-19(2,3)13-15-23-17(21)11-9-7-8-10-12-18(22)24-16-14-20(4,5)6;;/h7-16H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyLLSVGYYTVXBTPD-UHFFFAOYSA-L
MW632.46 g/mol
LogP-2.73
Rot. Bonds13

About trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethylsulfanyl]octanoyl]sulfanylethyl]azanium diiodide

trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethylsulfanyl]octanoyl]sulfanylethyl]azanium diiodide (PubChem CID 44657962) has the molecular formula C18H38I2N2O2S2 and a molecular weight of 632.46 g/mol. Its IUPAC name is trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethylsulfanyl]octanoyl]sulfanylethyl]azanium diiodide.

Molecular Properties

Compound Nametrimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethylsulfanyl]octanoyl]sulfanylethyl]azanium diiodide
PubChem CID44657962
Molecular FormulaC18H38I2N2O2S2
Molecular Weight632.46 g/mol
Exact Mass632.05
IUPAC Nametrimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethylsulfanyl]octanoyl]sulfanylethyl]azanium diiodide
SMILESC[N+](C)(C)CCSC(=O)CCCCCCC(=O)SCC[N+](C)(C)C.[I-].[I-]
InChIInChI=1S/C18H38N2O2S2.2HI/c1-19(2,3)13-15-23-17(21)11-9-7-8-10-12-18(22)24-16-14-20(4,5)6;;/h7-16H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyLLSVGYYTVXBTPD-UHFFFAOYSA-L
XLogP-2.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.46
LogP ≤ 5-2.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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
trimethyl(2-propanoylsulfanylethyl)azanium chloride
CID 3018012
2-hydroxyethyl-dimethyl-(2-octadecanoylsulfanylethyl)azanium
CID 19965971
3-(9,10-dimethyloctadecanoylsulfanyl)propyl-trimethylazanium
CID 89159632
S-butyl nonanethioate
CID 10421399
6-carboxyhexyl(trimethyl)azanium
CID 70691026
2-acetylsulfanylethyl(trimethyl)azanium;trimethyl(2-sulfanylethyl)azanium;diacetate
CID 173286616
14-(trimethylazaniumyl)tetradecanoate
CID 172851889
16-(trimethylazaniumyl)hexadecanoate
CID 172771890
(14-chloro-14-oxotetradecyl)-trimethylazanium
CID 177226605
butyl-ethyl-(2-propanoylsulfanylethyl)-propylazanium;ethyl-(2-propanoylsulfanylethyl)-dipropylazanium;triethyl(2-propanoylsulfanylethyl)azanium;trimethyl(2-propanoylsulfanylethyl)azanium
CID 159677432
(6-methoxy-6-oxohexyl)-trimethylazanium
CID 139671551

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethylsulfanyl]octanoyl]sulfanylethyl]azanium diiodide?
The IUPAC name of trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethylsulfanyl]octanoyl]sulfanylethyl]azanium diiodide (CID 44657962) is trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethylsulfanyl]octanoyl]sulfanylethyl]azanium diiodide.
What is the SMILES notation for trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethylsulfanyl]octanoyl]sulfanylethyl]azanium diiodide?
The canonical SMILES for trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethylsulfanyl]octanoyl]sulfanylethyl]azanium diiodide is C[N+](C)(C)CCSC(=O)CCCCCCC(=O)SCC[N+](C)(C)C.[I-].[I-].
What is the InChIKey of trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethylsulfanyl]octanoyl]sulfanylethyl]azanium diiodide?
The InChIKey is LLSVGYYTVXBTPD-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H38N2O2S2.2HI/c1-19(2,3)13-15-23-17(21)11-9-7-8-10-12-18(22)24-16-14-20(4,5)6;;/h7-16H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethylsulfanyl]octanoyl]sulfanylethyl]azanium diiodide?
trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethylsulfanyl]octanoyl]sulfanylethyl]azanium diiodide has a molecular weight of 632.46 g/mol, XLogP of -2.73, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethylsulfanyl]octanoyl]sulfanylethyl]azanium diiodide is sourced from PubChem (CID 44657962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).