bis(4-(1-pyrrolidin-1-ylethyl)piperidine);hydrate;tetrahydrochloride

C22H50Cl4N4O — CID 53398924

IUPACbis(4-(1-pyrrolidin-1-ylethyl)piperidine);hydrate;tetrahydrochloride
SMILESCC(C1CCNCC1)N1CCCC1.CC(C1CCNCC1)N1CCCC1.Cl.Cl.Cl.Cl.O
InChIInChI=1S/2C11H22N2.4ClH.H2O/c2*1-10(13-8-2-3-9-13)11-4-6-12-7-5-11;;;;;/h2*10-12H,2-9H2,1H3;4*1H;1H2
InChIKeyYSQFLCACXOUDKG-UHFFFAOYSA-N
MW528.48 g/mol
LogP3.80
Rot. Bonds4

About bis(4-(1-pyrrolidin-1-ylethyl)piperidine);hydrate;tetrahydrochloride

bis(4-(1-pyrrolidin-1-ylethyl)piperidine);hydrate;tetrahydrochloride (PubChem CID 53398924) has the molecular formula C22H50Cl4N4O and a molecular weight of 528.48 g/mol. Its IUPAC name is bis(4-(1-pyrrolidin-1-ylethyl)piperidine);hydrate;tetrahydrochloride.

Molecular Properties

Compound Namebis(4-(1-pyrrolidin-1-ylethyl)piperidine);hydrate;tetrahydrochloride
PubChem CID53398924
Molecular FormulaC22H50Cl4N4O
Molecular Weight528.48 g/mol
Exact Mass526.27
IUPAC Namebis(4-(1-pyrrolidin-1-ylethyl)piperidine);hydrate;tetrahydrochloride
SMILESCC(C1CCNCC1)N1CCCC1.CC(C1CCNCC1)N1CCCC1.Cl.Cl.Cl.Cl.O
InChIInChI=1S/2C11H22N2.4ClH.H2O/c2*1-10(13-8-2-3-9-13)11-4-6-12-7-5-11;;;;;/h2*10-12H,2-9H2,1H3;4*1H;1H2
InChIKeyYSQFLCACXOUDKG-UHFFFAOYSA-N
XLogP3.80
TPSA62.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.48
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(4-(1-pyrrolidin-1-ylethyl)piperidine);hydrate;tetrahydrochloride?
The IUPAC name of bis(4-(1-pyrrolidin-1-ylethyl)piperidine);hydrate;tetrahydrochloride (CID 53398924) is bis(4-(1-pyrrolidin-1-ylethyl)piperidine);hydrate;tetrahydrochloride.
What is the SMILES notation for bis(4-(1-pyrrolidin-1-ylethyl)piperidine);hydrate;tetrahydrochloride?
The canonical SMILES for bis(4-(1-pyrrolidin-1-ylethyl)piperidine);hydrate;tetrahydrochloride is CC(C1CCNCC1)N1CCCC1.CC(C1CCNCC1)N1CCCC1.Cl.Cl.Cl.Cl.O.
What is the InChIKey of bis(4-(1-pyrrolidin-1-ylethyl)piperidine);hydrate;tetrahydrochloride?
The InChIKey is YSQFLCACXOUDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H22N2.4ClH.H2O/c2*1-10(13-8-2-3-9-13)11-4-6-12-7-5-11;;;;;/h2*10-12H,2-9H2,1H3;4*1H;1H2.
What are the key properties of bis(4-(1-pyrrolidin-1-ylethyl)piperidine);hydrate;tetrahydrochloride?
bis(4-(1-pyrrolidin-1-ylethyl)piperidine);hydrate;tetrahydrochloride has a molecular weight of 528.48 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(1-pyrrolidin-1-ylethyl)piperidine);hydrate;tetrahydrochloride is sourced from PubChem (CID 53398924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).