(3aR,6aR)-1-methanidyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-b]pyrrol-1-ium

C7H14N2 — CID 59704351

IUPAC(3aR,6aR)-1-methanidyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-b]pyrrol-1-ium
SMILES[CH2-][NH+]1CC[C@@H]2CNC[C@@H]21
InChIInChI=1S/C7H14N2/c1-9-3-2-6-4-8-5-7(6)9/h6-9H,1-5H2/t6-,7+/m1/s1
InChIKeyGEFZHOMTRBWBER-RQJHMYQMSA-N
MW126.20 g/mol
LogP-1.35
Rot. Bonds

About (3aR,6aR)-1-methanidyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-b]pyrrol-1-ium

(3aR,6aR)-1-methanidyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-b]pyrrol-1-ium (PubChem CID 59704351) has the molecular formula C7H14N2 and a molecular weight of 126.20 g/mol. Its IUPAC name is (3aR,6aR)-1-methanidyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-b]pyrrol-1-ium.

Molecular Properties

Compound Name(3aR,6aR)-1-methanidyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-b]pyrrol-1-ium
PubChem CID59704351
Molecular FormulaC7H14N2
Molecular Weight126.20 g/mol
Exact Mass126.12
IUPAC Name(3aR,6aR)-1-methanidyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-b]pyrrol-1-ium
SMILES[CH2-][NH+]1CC[C@@H]2CNC[C@@H]21
InChIInChI=1S/C7H14N2/c1-9-3-2-6-4-8-5-7(6)9/h6-9H,1-5H2/t6-,7+/m1/s1
InChIKeyGEFZHOMTRBWBER-RQJHMYQMSA-N
XLogP-1.35
TPSA16.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 5-1.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-1-methanidyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-b]pyrrol-1-ium?
The IUPAC name of (3aR,6aR)-1-methanidyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-b]pyrrol-1-ium (CID 59704351) is (3aR,6aR)-1-methanidyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-b]pyrrol-1-ium.
What is the SMILES notation for (3aR,6aR)-1-methanidyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-b]pyrrol-1-ium?
The canonical SMILES for (3aR,6aR)-1-methanidyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-b]pyrrol-1-ium is [CH2-][NH+]1CC[C@@H]2CNC[C@@H]21.
What is the InChIKey of (3aR,6aR)-1-methanidyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-b]pyrrol-1-ium?
The InChIKey is GEFZHOMTRBWBER-RQJHMYQMSA-N. The full InChI is InChI=1S/C7H14N2/c1-9-3-2-6-4-8-5-7(6)9/h6-9H,1-5H2/t6-,7+/m1/s1.
What are the key properties of (3aR,6aR)-1-methanidyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-b]pyrrol-1-ium?
(3aR,6aR)-1-methanidyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-b]pyrrol-1-ium has a molecular weight of 126.20 g/mol, XLogP of -1.35, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-1-methanidyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-b]pyrrol-1-ium is sourced from PubChem (CID 59704351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).