butyl-[2-[2-[dimethyl(3-sulfopropyl)azaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium

C15H36N2O3S3+2 — CID 88530452

IUPACbutyl-[2-[2-[dimethyl(3-sulfopropyl)azaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium
SMILESCCCC[N+](C)(C)CCSSCC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C15H35N2O3S3/c1-6-7-9-16(2,3)11-13-21-22-14-12-17(4,5)10-8-15-23(18,19)20/h6-15H2,1-5H3/q+1/p+1
InChIKeyKFFDSNZFVLCNLT-UHFFFAOYSA-O
MW388.67 g/mol
LogP2.60
Rot. Bonds14

About butyl-[2-[2-[dimethyl(3-sulfopropyl)azaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium

butyl-[2-[2-[dimethyl(3-sulfopropyl)azaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium (PubChem CID 88530452) has the molecular formula C15H36N2O3S3+2 and a molecular weight of 388.67 g/mol. Its IUPAC name is butyl-[2-[2-[dimethyl(3-sulfopropyl)azaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium.

Molecular Properties

Compound Namebutyl-[2-[2-[dimethyl(3-sulfopropyl)azaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium
PubChem CID88530452
Molecular FormulaC15H36N2O3S3+2
Molecular Weight388.67 g/mol
Exact Mass388.19
IUPAC Namebutyl-[2-[2-[dimethyl(3-sulfopropyl)azaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium
SMILESCCCC[N+](C)(C)CCSSCC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C15H35N2O3S3/c1-6-7-9-16(2,3)11-13-21-22-14-12-17(4,5)10-8-15-23(18,19)20/h6-15H2,1-5H3/q+1/p+1
InChIKeyKFFDSNZFVLCNLT-UHFFFAOYSA-O
XLogP2.60
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.67
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium
CID 15497410
8-[dimethyl(3-sulfopropyl)azaniumyl]octyl-dodecyl-dimethylazanium
CID 11753426
ethyl-dimethyl-(3-sulfopropyl)azanium hydroxide
CID 22486480
12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium
CID 10649858
2-[2-[dimethyl(undecyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-undecylazanium
CID 101431883
butane-1-sulfonic acid;sulfane
CID 174687882
tri(pentadecyl)-(3-sulfopropyl)azanium
CID 101285425
dimethyl-(3-sulfopropyl)-(3-trimethylsilylpropyl)azanium
CID 160815943
(4-amino-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium
CID 122550419
didecyl(dimethyl)azanium;sulfuric acid
CID 174764452
dimethyl(dioctadecyl)azanium;sulfuric acid
CID 87145734
butyl-dimethyl-octylazanium;hydrogen sulfate
CID 122481748

Frequently Asked Questions

What is the IUPAC name of butyl-[2-[2-[dimethyl(3-sulfopropyl)azaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium?
The IUPAC name of butyl-[2-[2-[dimethyl(3-sulfopropyl)azaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium (CID 88530452) is butyl-[2-[2-[dimethyl(3-sulfopropyl)azaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium.
What is the SMILES notation for butyl-[2-[2-[dimethyl(3-sulfopropyl)azaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium?
The canonical SMILES for butyl-[2-[2-[dimethyl(3-sulfopropyl)azaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium is CCCC[N+](C)(C)CCSSCC[N+](C)(C)CCCS(=O)(=O)O.
What is the InChIKey of butyl-[2-[2-[dimethyl(3-sulfopropyl)azaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium?
The InChIKey is KFFDSNZFVLCNLT-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H35N2O3S3/c1-6-7-9-16(2,3)11-13-21-22-14-12-17(4,5)10-8-15-23(18,19)20/h6-15H2,1-5H3/q+1/p+1.
What are the key properties of butyl-[2-[2-[dimethyl(3-sulfopropyl)azaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium?
butyl-[2-[2-[dimethyl(3-sulfopropyl)azaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium has a molecular weight of 388.67 g/mol, XLogP of 2.60, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[2-[2-[dimethyl(3-sulfopropyl)azaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium is sourced from PubChem (CID 88530452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).