5-benzyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine-2,5-diium dichloride

C14H22Cl2N2 — CID 86647688

IUPAC5-benzyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine-2,5-diium dichloride
SMILES[Cl-].[Cl-].c1ccc(C[NH+]2CCC3C[NH2+]CC3C2)cc1
InChIInChI=1S/C14H20N2.2ClH/c1-2-4-12(5-3-1)10-16-7-6-13-8-15-9-14(13)11-16;;/h1-5,13-15H,6-11H2;2*1H
InChIKeyOEWHELIXXBKVDA-UHFFFAOYSA-N
MW289.25 g/mol
LogP-6.71
Rot. Bonds2

About 5-benzyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine-2,5-diium dichloride

5-benzyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine-2,5-diium dichloride (PubChem CID 86647688) has the molecular formula C14H22Cl2N2 and a molecular weight of 289.25 g/mol. Its IUPAC name is 5-benzyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine-2,5-diium dichloride.

Molecular Properties

Compound Name5-benzyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine-2,5-diium dichloride
PubChem CID86647688
Molecular FormulaC14H22Cl2N2
Molecular Weight289.25 g/mol
Exact Mass288.12
IUPAC Name5-benzyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine-2,5-diium dichloride
SMILES[Cl-].[Cl-].c1ccc(C[NH+]2CCC3C[NH2+]CC3C2)cc1
InChIInChI=1S/C14H20N2.2ClH/c1-2-4-12(5-3-1)10-16-7-6-13-8-15-9-14(13)11-16;;/h1-5,13-15H,6-11H2;2*1H
InChIKeyOEWHELIXXBKVDA-UHFFFAOYSA-N
XLogP-6.71
TPSA21.05 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 5-6.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine-2,5-diium dichloride?
The IUPAC name of 5-benzyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine-2,5-diium dichloride (CID 86647688) is 5-benzyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine-2,5-diium dichloride.
What is the SMILES notation for 5-benzyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine-2,5-diium dichloride?
The canonical SMILES for 5-benzyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine-2,5-diium dichloride is [Cl-].[Cl-].c1ccc(C[NH+]2CCC3C[NH2+]CC3C2)cc1.
What is the InChIKey of 5-benzyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine-2,5-diium dichloride?
The InChIKey is OEWHELIXXBKVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2.2ClH/c1-2-4-12(5-3-1)10-16-7-6-13-8-15-9-14(13)11-16;;/h1-5,13-15H,6-11H2;2*1H.
What are the key properties of 5-benzyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine-2,5-diium dichloride?
5-benzyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine-2,5-diium dichloride has a molecular weight of 289.25 g/mol, XLogP of -6.71, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine-2,5-diium dichloride is sourced from PubChem (CID 86647688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).