[2-[2-(diaminomethylideneamino)ethylsulfanyl]-2-oxoethyl]-triethylazanium bromide

C11H25BrN4OS — CID 167550366

IUPAC[2-[2-(diaminomethylideneamino)ethylsulfanyl]-2-oxoethyl]-triethylazanium bromide
SMILESCC[N+](CC)(CC)CC(=O)SCCN=C(N)N.[Br-]
InChIInChI=1S/C11H25N4OS.BrH/c1-4-15(5-2,6-3)9-10(16)17-8-7-14-11(12)13;/h4-9H2,1-3H3,(H4,12,13,14);1H/q+1;/p-1
InChIKeyUFFUSEZLKAFWLR-UHFFFAOYSA-M
MW341.32 g/mol
LogP-2.60
Rot. Bonds8

About [2-[2-(diaminomethylideneamino)ethylsulfanyl]-2-oxoethyl]-triethylazanium bromide

[2-[2-(diaminomethylideneamino)ethylsulfanyl]-2-oxoethyl]-triethylazanium bromide (PubChem CID 167550366) has the molecular formula C11H25BrN4OS and a molecular weight of 341.32 g/mol. Its IUPAC name is [2-[2-(diaminomethylideneamino)ethylsulfanyl]-2-oxoethyl]-triethylazanium bromide.

Molecular Properties

Compound Name[2-[2-(diaminomethylideneamino)ethylsulfanyl]-2-oxoethyl]-triethylazanium bromide
PubChem CID167550366
Molecular FormulaC11H25BrN4OS
Molecular Weight341.32 g/mol
Exact Mass340.09
IUPAC Name[2-[2-(diaminomethylideneamino)ethylsulfanyl]-2-oxoethyl]-triethylazanium bromide
SMILESCC[N+](CC)(CC)CC(=O)SCCN=C(N)N.[Br-]
InChIInChI=1S/C11H25N4OS.BrH/c1-4-15(5-2,6-3)9-10(16)17-8-7-14-11(12)13;/h4-9H2,1-3H3,(H4,12,13,14);1H/q+1;/p-1
InChIKeyUFFUSEZLKAFWLR-UHFFFAOYSA-M
XLogP-2.60
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 5-2.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

triethyl-[2-[2-(1,2,4-oxadiazol-5-yl)ethylsulfanyl]-2-oxoethyl]azanium bromide
CID 167669885
(2R)-2-amino-2-[2-(diaminomethylideneamino)ethylsulfanylmethyl]butanoic acid
CID 134133363
carbamic acid;tetraethylazanium
CID 159284464
oxalic acid;2-tetradecylguanidine
CID 88685065
2-(5-oxoheptyl)guanidine
CID 89070451
2-[2-[2-(diaminomethylideneamino)ethyldisulfanyl]ethyl]guanidine;sulfuric acid
CID 42614789
3-[2-(diaminomethylideneamino)ethylsulfanyl]butanoic acid
CID 118362435
2-[2-(diaminomethylideneamino)ethyl]guanidine
CID 25831
3-(diaminomethylideneamino)propyl-diethyl-methylazanium;iodide;hydroiodide
CID 138397463
2-(6-methylsulfanylhexyl)guanidine
CID 59806974
[(2E)-2-amino-2-hydroxyiminoethyl]-triethylazanium
CID 5389003
(2S)-2-amino-N-(1-aminobutyl)-5-(diaminomethylideneamino)-N-methylpentanamide
CID 175579254

Frequently Asked Questions

What is the IUPAC name of [2-[2-(diaminomethylideneamino)ethylsulfanyl]-2-oxoethyl]-triethylazanium bromide?
The IUPAC name of [2-[2-(diaminomethylideneamino)ethylsulfanyl]-2-oxoethyl]-triethylazanium bromide (CID 167550366) is [2-[2-(diaminomethylideneamino)ethylsulfanyl]-2-oxoethyl]-triethylazanium bromide.
What is the SMILES notation for [2-[2-(diaminomethylideneamino)ethylsulfanyl]-2-oxoethyl]-triethylazanium bromide?
The canonical SMILES for [2-[2-(diaminomethylideneamino)ethylsulfanyl]-2-oxoethyl]-triethylazanium bromide is CC[N+](CC)(CC)CC(=O)SCCN=C(N)N.[Br-].
What is the InChIKey of [2-[2-(diaminomethylideneamino)ethylsulfanyl]-2-oxoethyl]-triethylazanium bromide?
The InChIKey is UFFUSEZLKAFWLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H25N4OS.BrH/c1-4-15(5-2,6-3)9-10(16)17-8-7-14-11(12)13;/h4-9H2,1-3H3,(H4,12,13,14);1H/q+1;/p-1.
What are the key properties of [2-[2-(diaminomethylideneamino)ethylsulfanyl]-2-oxoethyl]-triethylazanium bromide?
[2-[2-(diaminomethylideneamino)ethylsulfanyl]-2-oxoethyl]-triethylazanium bromide has a molecular weight of 341.32 g/mol, XLogP of -2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(diaminomethylideneamino)ethylsulfanyl]-2-oxoethyl]-triethylazanium bromide is sourced from PubChem (CID 167550366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).