(4aS,7aS)-6-methanidyl-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ium

C9H18N2 — CID 59704451

IUPAC(4aS,7aS)-6-methanidyl-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ium
SMILES[CH2-][NH+]1C[C@@H]2CCCN(C)[C@@H]2C1
InChIInChI=1S/C9H18N2/c1-10-6-8-4-3-5-11(2)9(8)7-10/h8-10H,1,3-7H2,2H3/t8-,9+/m0/s1
InChIKeyFSZAZOVYALPLEG-DTWKUNHWSA-N
MW154.26 g/mol
LogP-0.61
Rot. Bonds

About (4aS,7aS)-6-methanidyl-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ium

(4aS,7aS)-6-methanidyl-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ium (PubChem CID 59704451) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is (4aS,7aS)-6-methanidyl-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ium.

Molecular Properties

Compound Name(4aS,7aS)-6-methanidyl-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ium
PubChem CID59704451
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC Name(4aS,7aS)-6-methanidyl-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ium
SMILES[CH2-][NH+]1C[C@@H]2CCCN(C)[C@@H]2C1
InChIInChI=1S/C9H18N2/c1-10-6-8-4-3-5-11(2)9(8)7-10/h8-10H,1,3-7H2,2H3/t8-,9+/m0/s1
InChIKeyFSZAZOVYALPLEG-DTWKUNHWSA-N
XLogP-0.61
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 642630
(4aS,7aS)-6-bromo-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 89020740
1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-ol
CID 20513234
(3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
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1-methyl-2-(oxan-4-yl)pyrrolidine
CID 76626708
1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbaldehyde
CID 81205443
1-methyl-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 81206466
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanone
CID 73102563
(2R)-2-methanidyl-1-methylpyrrolidine;tungsten
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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-methanidyl-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ium?
The IUPAC name of (4aS,7aS)-6-methanidyl-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ium (CID 59704451) is (4aS,7aS)-6-methanidyl-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ium.
What is the SMILES notation for (4aS,7aS)-6-methanidyl-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ium?
The canonical SMILES for (4aS,7aS)-6-methanidyl-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ium is [CH2-][NH+]1C[C@@H]2CCCN(C)[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-6-methanidyl-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ium?
The InChIKey is FSZAZOVYALPLEG-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H18N2/c1-10-6-8-4-3-5-11(2)9(8)7-10/h8-10H,1,3-7H2,2H3/t8-,9+/m0/s1.
What are the key properties of (4aS,7aS)-6-methanidyl-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ium?
(4aS,7aS)-6-methanidyl-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ium has a molecular weight of 154.26 g/mol, XLogP of -0.61, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-methanidyl-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ium is sourced from PubChem (CID 59704451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).