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

C7H14N2 — CID 59704411

IUPAC1-methanidyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-b]pyrrol-1-ium
SMILES[CH2-][NH+]1CCC2CNCC21
InChIInChI=1S/C7H14N2/c1-9-3-2-6-4-8-5-7(6)9/h6-9H,1-5H2
InChIKeyGEFZHOMTRBWBER-UHFFFAOYSA-N
MW126.20 g/mol
LogP-1.35
Rot. Bonds

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

1-methanidyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-b]pyrrol-1-ium (PubChem CID 59704411) has the molecular formula C7H14N2 and a molecular weight of 126.20 g/mol. Its IUPAC name is 1-methanidyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-b]pyrrol-1-ium.

Molecular Properties

Compound Name1-methanidyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-b]pyrrol-1-ium
PubChem CID59704411
Molecular FormulaC7H14N2
Molecular Weight126.20 g/mol
Exact Mass126.12
IUPAC Name1-methanidyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-b]pyrrol-1-ium
SMILES[CH2-][NH+]1CCC2CNCC21
InChIInChI=1S/C7H14N2/c1-9-3-2-6-4-8-5-7(6)9/h6-9H,1-5H2
InChIKeyGEFZHOMTRBWBER-UHFFFAOYSA-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 1-methanidyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-b]pyrrol-1-ium?
The IUPAC name of 1-methanidyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-b]pyrrol-1-ium (CID 59704411) is 1-methanidyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-b]pyrrol-1-ium.
What is the SMILES notation for 1-methanidyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-b]pyrrol-1-ium?
The canonical SMILES for 1-methanidyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-b]pyrrol-1-ium is [CH2-][NH+]1CCC2CNCC21.
What is the InChIKey of 1-methanidyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-b]pyrrol-1-ium?
The InChIKey is GEFZHOMTRBWBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2/c1-9-3-2-6-4-8-5-7(6)9/h6-9H,1-5H2.
What are the key properties of 1-methanidyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-b]pyrrol-1-ium?
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 1-methanidyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-b]pyrrol-1-ium is sourced from PubChem (CID 59704411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).