1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine;bis(4-methylbenzenesulfonic acid)

C21H30N2O6S2 — CID 171329340

IUPAC1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine;bis(4-methylbenzenesulfonic acid)
SMILESC1CC2CNCCN2C1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H14N2.2C7H8O3S/c1-2-7-6-8-3-5-9(7)4-1;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-8H,1-6H2;2*2-5H,1H3,(H,8,9,10)
InChIKeyNAQRFEKUJQDMAX-UHFFFAOYSA-N
MW470.61 g/mol
LogP2.54
Rot. Bonds2

About 1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine;bis(4-methylbenzenesulfonic acid)

1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine;bis(4-methylbenzenesulfonic acid) (PubChem CID 171329340) has the molecular formula C21H30N2O6S2 and a molecular weight of 470.61 g/mol. Its IUPAC name is 1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine;bis(4-methylbenzenesulfonic acid).

Molecular Properties

Compound Name1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine;bis(4-methylbenzenesulfonic acid)
PubChem CID171329340
Molecular FormulaC21H30N2O6S2
Molecular Weight470.61 g/mol
Exact Mass470.15
IUPAC Name1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine;bis(4-methylbenzenesulfonic acid)
SMILESC1CC2CNCCN2C1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H14N2.2C7H8O3S/c1-2-7-6-8-3-5-9(7)4-1;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-8H,1-6H2;2*2-5H,1H3,(H,8,9,10)
InChIKeyNAQRFEKUJQDMAX-UHFFFAOYSA-N
XLogP2.54
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine;bis(4-methylbenzenesulfonic acid)?
The IUPAC name of 1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine;bis(4-methylbenzenesulfonic acid) (CID 171329340) is 1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine;bis(4-methylbenzenesulfonic acid).
What is the SMILES notation for 1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine;bis(4-methylbenzenesulfonic acid)?
The canonical SMILES for 1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine;bis(4-methylbenzenesulfonic acid) is C1CC2CNCCN2C1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine;bis(4-methylbenzenesulfonic acid)?
The InChIKey is NAQRFEKUJQDMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2.2C7H8O3S/c1-2-7-6-8-3-5-9(7)4-1;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-8H,1-6H2;2*2-5H,1H3,(H,8,9,10).
What are the key properties of 1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine;bis(4-methylbenzenesulfonic acid)?
1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine;bis(4-methylbenzenesulfonic acid) has a molecular weight of 470.61 g/mol, XLogP of 2.54, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine;bis(4-methylbenzenesulfonic acid) is sourced from PubChem (CID 171329340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).