1-[2-[2-[2-(2-piperidin-1-ylethoxy)ethylsulfanyl]ethoxy]ethyl]piperidine;sulfuric acid

C18H38N2O6S2 — CID 170842152

IUPAC1-[2-[2-[2-(2-piperidin-1-ylethoxy)ethylsulfanyl]ethoxy]ethyl]piperidine;sulfuric acid
SMILESC1CCN(CCOCCSCCOCCN2CCCCC2)CC1.O=S(=O)(O)O
InChIInChI=1S/C18H36N2O2S.H2O4S/c1-3-7-19(8-4-1)11-13-21-15-17-23-18-16-22-14-12-20-9-5-2-6-10-20;1-5(2,3)4/h1-18H2;(H2,1,2,3,4)
InChIKeyYYZHSIHVPMVNBZ-UHFFFAOYSA-N
MW442.64 g/mol
LogP2.07
Rot. Bonds12

About 1-[2-[2-[2-(2-piperidin-1-ylethoxy)ethylsulfanyl]ethoxy]ethyl]piperidine;sulfuric acid

1-[2-[2-[2-(2-piperidin-1-ylethoxy)ethylsulfanyl]ethoxy]ethyl]piperidine;sulfuric acid (PubChem CID 170842152) has the molecular formula C18H38N2O6S2 and a molecular weight of 442.64 g/mol. Its IUPAC name is 1-[2-[2-[2-(2-piperidin-1-ylethoxy)ethylsulfanyl]ethoxy]ethyl]piperidine;sulfuric acid.

Molecular Properties

Compound Name1-[2-[2-[2-(2-piperidin-1-ylethoxy)ethylsulfanyl]ethoxy]ethyl]piperidine;sulfuric acid
PubChem CID170842152
Molecular FormulaC18H38N2O6S2
Molecular Weight442.64 g/mol
Exact Mass442.22
IUPAC Name1-[2-[2-[2-(2-piperidin-1-ylethoxy)ethylsulfanyl]ethoxy]ethyl]piperidine;sulfuric acid
SMILESC1CCN(CCOCCSCCOCCN2CCCCC2)CC1.O=S(=O)(O)O
InChIInChI=1S/C18H36N2O2S.H2O4S/c1-3-7-19(8-4-1)11-13-21-15-17-23-18-16-22-14-12-20-9-5-2-6-10-20;1-5(2,3)4/h1-18H2;(H2,1,2,3,4)
InChIKeyYYZHSIHVPMVNBZ-UHFFFAOYSA-N
XLogP2.07
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.64
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(2-piperidin-1-ylethoxy)ethylsulfanyl]ethoxy]ethyl]piperidine;sulfuric acid?
The IUPAC name of 1-[2-[2-[2-(2-piperidin-1-ylethoxy)ethylsulfanyl]ethoxy]ethyl]piperidine;sulfuric acid (CID 170842152) is 1-[2-[2-[2-(2-piperidin-1-ylethoxy)ethylsulfanyl]ethoxy]ethyl]piperidine;sulfuric acid.
What is the SMILES notation for 1-[2-[2-[2-(2-piperidin-1-ylethoxy)ethylsulfanyl]ethoxy]ethyl]piperidine;sulfuric acid?
The canonical SMILES for 1-[2-[2-[2-(2-piperidin-1-ylethoxy)ethylsulfanyl]ethoxy]ethyl]piperidine;sulfuric acid is C1CCN(CCOCCSCCOCCN2CCCCC2)CC1.O=S(=O)(O)O.
What is the InChIKey of 1-[2-[2-[2-(2-piperidin-1-ylethoxy)ethylsulfanyl]ethoxy]ethyl]piperidine;sulfuric acid?
The InChIKey is YYZHSIHVPMVNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O2S.H2O4S/c1-3-7-19(8-4-1)11-13-21-15-17-23-18-16-22-14-12-20-9-5-2-6-10-20;1-5(2,3)4/h1-18H2;(H2,1,2,3,4).
What are the key properties of 1-[2-[2-[2-(2-piperidin-1-ylethoxy)ethylsulfanyl]ethoxy]ethyl]piperidine;sulfuric acid?
1-[2-[2-[2-(2-piperidin-1-ylethoxy)ethylsulfanyl]ethoxy]ethyl]piperidine;sulfuric acid has a molecular weight of 442.64 g/mol, XLogP of 2.07, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(2-piperidin-1-ylethoxy)ethylsulfanyl]ethoxy]ethyl]piperidine;sulfuric acid is sourced from PubChem (CID 170842152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).