3-[[5-[dimethyl(propyl)azaniumyl]pentyldisulfanyl]methylamino]propyl-dimethyl-propylazanium

C19H45N3S2+2 — CID 158762007

IUPAC3-[[5-[dimethyl(propyl)azaniumyl]pentyldisulfanyl]methylamino]propyl-dimethyl-propylazanium
SMILESCCC[N+](C)(C)CCCCCSSCNCCC[N+](C)(C)CCC
InChIInChI=1S/C19H45N3S2/c1-7-14-21(3,4)16-10-9-11-18-23-24-19-20-13-12-17-22(5,6)15-8-2/h20H,7-19H2,1-6H3/q+2
InChIKeyQAVFLXUVJWKNFB-UHFFFAOYSA-N
MW379.72 g/mol
LogP4.45
Rot. Bonds17

About 3-[[5-[dimethyl(propyl)azaniumyl]pentyldisulfanyl]methylamino]propyl-dimethyl-propylazanium

3-[[5-[dimethyl(propyl)azaniumyl]pentyldisulfanyl]methylamino]propyl-dimethyl-propylazanium (PubChem CID 158762007) has the molecular formula C19H45N3S2+2 and a molecular weight of 379.72 g/mol. Its IUPAC name is 3-[[5-[dimethyl(propyl)azaniumyl]pentyldisulfanyl]methylamino]propyl-dimethyl-propylazanium.

Molecular Properties

Compound Name3-[[5-[dimethyl(propyl)azaniumyl]pentyldisulfanyl]methylamino]propyl-dimethyl-propylazanium
PubChem CID158762007
Molecular FormulaC19H45N3S2+2
Molecular Weight379.72 g/mol
Exact Mass379.30
IUPAC Name3-[[5-[dimethyl(propyl)azaniumyl]pentyldisulfanyl]methylamino]propyl-dimethyl-propylazanium
SMILESCCC[N+](C)(C)CCCCCSSCNCCC[N+](C)(C)CCC
InChIInChI=1S/C19H45N3S2/c1-7-14-21(3,4)16-10-9-11-18-23-24-19-20-13-12-17-22(5,6)15-8-2/h20H,7-19H2,1-6H3/q+2
InChIKeyQAVFLXUVJWKNFB-UHFFFAOYSA-N
XLogP4.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.72
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[[5-[dimethyl(propyl)azaniumyl]pentyldisulfanyl]methylamino]propyl-dimethyl-propylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dodecyl-[3-[3-[dodecyl(dimethyl)azaniumyl]propylamino]propyl]-dimethylazanium
CID 102401794
8-[dimethyl(propyl)azaniumyl]octyl-dimethyl-propylazanium
CID 175720257
dimethyl-[3-(octadecylamino)propyl]-tetradecylazanium
CID 141224619
3-(hexadecylamino)propyl-dimethyl-tetradecylazanium
CID 175110689
2-[2-[dimethyl(undecyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-undecylazanium
CID 101431883
heptadecyl-dimethyl-propylazanium
CID 156729751
2-[2-[dimethyl(propyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-propylazanium diiodide
CID 132957393
4-hexylsulfanylbutyl-dimethyl-octadecylazanium
CID 14625665
hexadecyl-[[4-[hexadecyl(dimethyl)azaniumyl]butylamino]methyl]-dimethylazanium
CID 175685485
decyl-[[4-[decyl(dimethyl)azaniumyl]butylamino]methyl]-dimethylazanium
CID 175685948
heptyl-dimethyl-undecylazanium
CID 122480849
dimethyl-pentyl-tridecylazanium
CID 160884159

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[dimethyl(propyl)azaniumyl]pentyldisulfanyl]methylamino]propyl-dimethyl-propylazanium?
The IUPAC name of 3-[[5-[dimethyl(propyl)azaniumyl]pentyldisulfanyl]methylamino]propyl-dimethyl-propylazanium (CID 158762007) is 3-[[5-[dimethyl(propyl)azaniumyl]pentyldisulfanyl]methylamino]propyl-dimethyl-propylazanium.
What is the SMILES notation for 3-[[5-[dimethyl(propyl)azaniumyl]pentyldisulfanyl]methylamino]propyl-dimethyl-propylazanium?
The canonical SMILES for 3-[[5-[dimethyl(propyl)azaniumyl]pentyldisulfanyl]methylamino]propyl-dimethyl-propylazanium is CCC[N+](C)(C)CCCCCSSCNCCC[N+](C)(C)CCC.
What is the InChIKey of 3-[[5-[dimethyl(propyl)azaniumyl]pentyldisulfanyl]methylamino]propyl-dimethyl-propylazanium?
The InChIKey is QAVFLXUVJWKNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H45N3S2/c1-7-14-21(3,4)16-10-9-11-18-23-24-19-20-13-12-17-22(5,6)15-8-2/h20H,7-19H2,1-6H3/q+2.
What are the key properties of 3-[[5-[dimethyl(propyl)azaniumyl]pentyldisulfanyl]methylamino]propyl-dimethyl-propylazanium?
3-[[5-[dimethyl(propyl)azaniumyl]pentyldisulfanyl]methylamino]propyl-dimethyl-propylazanium has a molecular weight of 379.72 g/mol, XLogP of 4.45, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[dimethyl(propyl)azaniumyl]pentyldisulfanyl]methylamino]propyl-dimethyl-propylazanium is sourced from PubChem (CID 158762007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).