3-[dimethyl(3-methylsulfanylpropyl)azaniumyl]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium

C17H42N3S+3 — CID 140668451

IUPAC3-[dimethyl(3-methylsulfanylpropyl)azaniumyl]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium
SMILESCSCCC[N+](C)(C)CCC[N+](C)(C)CCC[N+](C)(C)C
InChIInChI=1S/C17H42N3S/c1-18(2,3)12-9-13-19(4,5)14-10-15-20(6,7)16-11-17-21-8/h9-17H2,1-8H3/q+3
InChIKeyAFBMYHNFVCJCFT-UHFFFAOYSA-N
MW320.61 g/mol
LogP2.38
Rot. Bonds12

About 3-[dimethyl(3-methylsulfanylpropyl)azaniumyl]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium

3-[dimethyl(3-methylsulfanylpropyl)azaniumyl]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium (PubChem CID 140668451) has the molecular formula C17H42N3S+3 and a molecular weight of 320.61 g/mol. Its IUPAC name is 3-[dimethyl(3-methylsulfanylpropyl)azaniumyl]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium.

Molecular Properties

Compound Name3-[dimethyl(3-methylsulfanylpropyl)azaniumyl]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium
PubChem CID140668451
Molecular FormulaC17H42N3S+3
Molecular Weight320.61 g/mol
Exact Mass320.31
IUPAC Name3-[dimethyl(3-methylsulfanylpropyl)azaniumyl]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium
SMILESCSCCC[N+](C)(C)CCC[N+](C)(C)CCC[N+](C)(C)C
InChIInChI=1S/C17H42N3S/c1-18(2,3)12-9-13-19(4,5)14-10-15-20(6,7)16-11-17-21-8/h9-17H2,1-8H3/q+3
InChIKeyAFBMYHNFVCJCFT-UHFFFAOYSA-N
XLogP2.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.61
LogP ≤ 52.38
H-Bond Donors ≤ 50
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'}

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Related Compounds

trimethyl(2-methylsulfanylethyl)azanium chloride
CID 88852925
dimethyl-(2-methylsulfanylethyl)-octylazanium
CID 14625661
hexyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide
CID 71341601
dimethyl-octadecyl-[3-(trimethylazaniumyl)propyl]azanium chloride
CID 167995923
heptyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium;methane;dichloride
CID 169424335
dimethyl(dioctadecyl)azanium;trimethyl(octadecyl)azanium;dichloride
CID 140520120
didodecyl(dimethyl)azanium;dimethyl-di(tetradecyl)azanium;dodecyl(trimethyl)azanium;trimethyl(pentadecyl)azanium;trimethyl(tetradecyl)azanium;pentachloride
CID 157131807
dimethyl(dioctyl)azanium;trimethyl(octadecyl)azanium;dibromide
CID 158508954
trimethyl-[4-(trimethylazaniumyl)butyl]azanium dihydroxide
CID 12712148
trimethyl-[20-(trimethylazaniumyl)icosyl]azanium
CID 10318705
triethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide
CID 169428569
dimethyl-[2-(2-propoxyethoxy)ethyl]-[3-(trimethylazaniumyl)propyl]azanium
CID 118952324

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl(3-methylsulfanylpropyl)azaniumyl]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium?
The IUPAC name of 3-[dimethyl(3-methylsulfanylpropyl)azaniumyl]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium (CID 140668451) is 3-[dimethyl(3-methylsulfanylpropyl)azaniumyl]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium.
What is the SMILES notation for 3-[dimethyl(3-methylsulfanylpropyl)azaniumyl]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium?
The canonical SMILES for 3-[dimethyl(3-methylsulfanylpropyl)azaniumyl]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium is CSCCC[N+](C)(C)CCC[N+](C)(C)CCC[N+](C)(C)C.
What is the InChIKey of 3-[dimethyl(3-methylsulfanylpropyl)azaniumyl]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium?
The InChIKey is AFBMYHNFVCJCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H42N3S/c1-18(2,3)12-9-13-19(4,5)14-10-15-20(6,7)16-11-17-21-8/h9-17H2,1-8H3/q+3.
What are the key properties of 3-[dimethyl(3-methylsulfanylpropyl)azaniumyl]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium?
3-[dimethyl(3-methylsulfanylpropyl)azaniumyl]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium has a molecular weight of 320.61 g/mol, XLogP of 2.38, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl(3-methylsulfanylpropyl)azaniumyl]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium is sourced from PubChem (CID 140668451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).