4-[2-(2-morpholin-4-ium-4-ylethylsulfanyl)ethyl]morpholin-4-ium dichloride

C12H26Cl2N2O2S — CID 110175239

IUPAC4-[2-(2-morpholin-4-ium-4-ylethylsulfanyl)ethyl]morpholin-4-ium dichloride
SMILESC1C[NH+](CCSCC[NH+]2CCOCC2)CCO1.[Cl-].[Cl-]
InChIInChI=1S/C12H24N2O2S.2ClH/c1-7-15-8-2-13(1)5-11-17-12-6-14-3-9-16-10-4-14;;/h1-12H2;2*1H
InChIKeyRSUAFVPDXOBVHV-UHFFFAOYSA-N
MW333.33 g/mol
LogP-8.44
Rot. Bonds6

About 4-[2-(2-morpholin-4-ium-4-ylethylsulfanyl)ethyl]morpholin-4-ium dichloride

4-[2-(2-morpholin-4-ium-4-ylethylsulfanyl)ethyl]morpholin-4-ium dichloride (PubChem CID 110175239) has the molecular formula C12H26Cl2N2O2S and a molecular weight of 333.33 g/mol. Its IUPAC name is 4-[2-(2-morpholin-4-ium-4-ylethylsulfanyl)ethyl]morpholin-4-ium dichloride.

Molecular Properties

Compound Name4-[2-(2-morpholin-4-ium-4-ylethylsulfanyl)ethyl]morpholin-4-ium dichloride
PubChem CID110175239
Molecular FormulaC12H26Cl2N2O2S
Molecular Weight333.33 g/mol
Exact Mass332.11
IUPAC Name4-[2-(2-morpholin-4-ium-4-ylethylsulfanyl)ethyl]morpholin-4-ium dichloride
SMILESC1C[NH+](CCSCC[NH+]2CCOCC2)CCO1.[Cl-].[Cl-]
InChIInChI=1S/C12H24N2O2S.2ClH/c1-7-15-8-2-13(1)5-11-17-12-6-14-3-9-16-10-4-14;;/h1-12H2;2*1H
InChIKeyRSUAFVPDXOBVHV-UHFFFAOYSA-N
XLogP-8.44
TPSA27.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 5-8.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-morpholin-4-ium-4-ylethylsulfinyl)ethyl]morpholin-4-ium dichloride
CID 110175298
2-morpholin-4-ium-4-ylethanol iodide
CID 89439326
4-butylmorpholin-4-ium
CID 18931037
4-[2-[(6-ethoxy-2-pyridinyl)sulfanyl]ethyl]morpholin-4-ium chloride
CID 110174512
4-methyl-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-1H-pyrimidin-6-one
CID 135571668
10-morpholin-4-ium-4-yldecan-1-ol iodide
CID 89438909
5-(3-morpholin-4-ium-4-ylpropyl)-1,3,5-triazinan-5-ium-2-thione
CID 6987895
4-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]morpholin-4-ium
CID 7436889
4-[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholin-4-ium
CID 7435592
4-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]morpholin-4-ium
CID 6935973
2-(4-morpholin-4-ium-4-ylbutylsulfanyl)benzene-1,4-diol
CID 2297714
4-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholin-4-ium
CID 6982716

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-morpholin-4-ium-4-ylethylsulfanyl)ethyl]morpholin-4-ium dichloride?
The IUPAC name of 4-[2-(2-morpholin-4-ium-4-ylethylsulfanyl)ethyl]morpholin-4-ium dichloride (CID 110175239) is 4-[2-(2-morpholin-4-ium-4-ylethylsulfanyl)ethyl]morpholin-4-ium dichloride.
What is the SMILES notation for 4-[2-(2-morpholin-4-ium-4-ylethylsulfanyl)ethyl]morpholin-4-ium dichloride?
The canonical SMILES for 4-[2-(2-morpholin-4-ium-4-ylethylsulfanyl)ethyl]morpholin-4-ium dichloride is C1C[NH+](CCSCC[NH+]2CCOCC2)CCO1.[Cl-].[Cl-].
What is the InChIKey of 4-[2-(2-morpholin-4-ium-4-ylethylsulfanyl)ethyl]morpholin-4-ium dichloride?
The InChIKey is RSUAFVPDXOBVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S.2ClH/c1-7-15-8-2-13(1)5-11-17-12-6-14-3-9-16-10-4-14;;/h1-12H2;2*1H.
What are the key properties of 4-[2-(2-morpholin-4-ium-4-ylethylsulfanyl)ethyl]morpholin-4-ium dichloride?
4-[2-(2-morpholin-4-ium-4-ylethylsulfanyl)ethyl]morpholin-4-ium dichloride has a molecular weight of 333.33 g/mol, XLogP of -8.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-morpholin-4-ium-4-ylethylsulfanyl)ethyl]morpholin-4-ium dichloride is sourced from PubChem (CID 110175239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).