(1S,8aR)-1-cyclohexyl-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium

C13H26N2+2 — CID 7079696

IUPAC(1S,8aR)-1-cyclohexyl-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium
SMILESC1CCC([C@@H]2[NH2+]CC[NH+]3CCC[C@H]23)CC1
InChIInChI=1S/C13H24N2/c1-2-5-11(6-3-1)13-12-7-4-9-15(12)10-8-14-13/h11-14H,1-10H2/p+2/t12-,13+/m1/s1
InChIKeyHWGJYRYPRGQACU-OLZOCXBDSA-P
MW210.36 g/mol
LogP-0.44
Rot. Bonds1

About (1S,8aR)-1-cyclohexyl-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium

(1S,8aR)-1-cyclohexyl-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium (PubChem CID 7079696) has the molecular formula C13H26N2+2 and a molecular weight of 210.36 g/mol. Its IUPAC name is (1S,8aR)-1-cyclohexyl-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium.

Molecular Properties

Compound Name(1S,8aR)-1-cyclohexyl-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium
PubChem CID7079696
Molecular FormulaC13H26N2+2
Molecular Weight210.36 g/mol
Exact Mass210.21
IUPAC Name(1S,8aR)-1-cyclohexyl-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium
SMILESC1CCC([C@@H]2[NH2+]CC[NH+]3CCC[C@H]23)CC1
InChIInChI=1S/C13H24N2/c1-2-5-11(6-3-1)13-12-7-4-9-15(12)10-8-14-13/h11-14H,1-10H2/p+2/t12-,13+/m1/s1
InChIKeyHWGJYRYPRGQACU-OLZOCXBDSA-P
XLogP-0.44
TPSA21.05 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (1S,8aR)-1-cyclohexyl-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium?
The IUPAC name of (1S,8aR)-1-cyclohexyl-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium (CID 7079696) is (1S,8aR)-1-cyclohexyl-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium.
What is the SMILES notation for (1S,8aR)-1-cyclohexyl-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium?
The canonical SMILES for (1S,8aR)-1-cyclohexyl-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium is C1CCC([C@@H]2[NH2+]CC[NH+]3CCC[C@H]23)CC1.
What is the InChIKey of (1S,8aR)-1-cyclohexyl-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium?
The InChIKey is HWGJYRYPRGQACU-OLZOCXBDSA-P. The full InChI is InChI=1S/C13H24N2/c1-2-5-11(6-3-1)13-12-7-4-9-15(12)10-8-14-13/h11-14H,1-10H2/p+2/t12-,13+/m1/s1.
What are the key properties of (1S,8aR)-1-cyclohexyl-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium?
(1S,8aR)-1-cyclohexyl-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium has a molecular weight of 210.36 g/mol, XLogP of -0.44, 1 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aR)-1-cyclohexyl-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium is sourced from PubChem (CID 7079696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).