2-[2-(2-aminoethoxy)ethoxy]ethylimino-iminoazanium;4-methylbenzenesulfonate

C13H22N4O5S — CID 171991233

IUPAC2-[2-(2-aminoethoxy)ethoxy]ethylimino-iminoazanium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.N=[N+]=NCCOCCOCCN
InChIInChI=1S/C7H8O3S.C6H15N4O2/c1-6-2-4-7(5-3-6)11(8,9)10;7-1-3-11-5-6-12-4-2-9-10-8/h2-5H,1H3,(H,8,9,10);8H,1-7H2/q;+1/p-1
InChIKeySKVUFKNZQHNSSN-UHFFFAOYSA-M
MW346.41 g/mol
LogP0.43
Rot. Bonds9

About 2-[2-(2-aminoethoxy)ethoxy]ethylimino-iminoazanium;4-methylbenzenesulfonate

2-[2-(2-aminoethoxy)ethoxy]ethylimino-iminoazanium;4-methylbenzenesulfonate (PubChem CID 171991233) has the molecular formula C13H22N4O5S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-[2-(2-aminoethoxy)ethoxy]ethylimino-iminoazanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-(2-aminoethoxy)ethoxy]ethylimino-iminoazanium;4-methylbenzenesulfonate
PubChem CID171991233
Molecular FormulaC13H22N4O5S
Molecular Weight346.41 g/mol
Exact Mass346.13
IUPAC Name2-[2-(2-aminoethoxy)ethoxy]ethylimino-iminoazanium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.N=[N+]=NCCOCCOCCN
InChIInChI=1S/C7H8O3S.C6H15N4O2/c1-6-2-4-7(5-3-6)11(8,9)10;7-1-3-11-5-6-12-4-2-9-10-8/h2-5H,1H3,(H,8,9,10);8H,1-7H2/q;+1/p-1
InChIKeySKVUFKNZQHNSSN-UHFFFAOYSA-M
XLogP0.43
TPSA151.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;2-aminoethanethiol;4-methylbenzenesulfonate
CID 175141667
2-(2-aminoethoxy)ethanamine;1-azido-2-(2-azidoethoxy)ethane;2-(2-hydroxyethoxy)ethanol;methane;4-methylbenzenesulfonyl chloride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 160779178
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
2-(2-aminoethoxy)ethanol;ethyl 4-methylbenzenesulfonate
CID 91080458
2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethanamine
CID 71104188
sodium;deuterated water;4-methylbenzenesulfonate
CID 121303478
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;4-methylbenzenesulfonic acid
CID 175508150

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminoethoxy)ethoxy]ethylimino-iminoazanium;4-methylbenzenesulfonate?
The IUPAC name of 2-[2-(2-aminoethoxy)ethoxy]ethylimino-iminoazanium;4-methylbenzenesulfonate (CID 171991233) is 2-[2-(2-aminoethoxy)ethoxy]ethylimino-iminoazanium;4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-(2-aminoethoxy)ethoxy]ethylimino-iminoazanium;4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-(2-aminoethoxy)ethoxy]ethylimino-iminoazanium;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.N=[N+]=NCCOCCOCCN.
What is the InChIKey of 2-[2-(2-aminoethoxy)ethoxy]ethylimino-iminoazanium;4-methylbenzenesulfonate?
The InChIKey is SKVUFKNZQHNSSN-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O3S.C6H15N4O2/c1-6-2-4-7(5-3-6)11(8,9)10;7-1-3-11-5-6-12-4-2-9-10-8/h2-5H,1H3,(H,8,9,10);8H,1-7H2/q;+1/p-1.
What are the key properties of 2-[2-(2-aminoethoxy)ethoxy]ethylimino-iminoazanium;4-methylbenzenesulfonate?
2-[2-(2-aminoethoxy)ethoxy]ethylimino-iminoazanium;4-methylbenzenesulfonate has a molecular weight of 346.41 g/mol, XLogP of 0.43, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminoethoxy)ethoxy]ethylimino-iminoazanium;4-methylbenzenesulfonate is sourced from PubChem (CID 171991233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).