(3aS,6aS)-5-benzyl-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ium

C14H21N2+ — CID 163790789

IUPAC(3aS,6aS)-5-benzyl-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ium
SMILESC[N+]1(Cc2ccccc2)C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C14H21N2/c1-16(9-12-5-3-2-4-6-12)10-13-7-8-15-14(13)11-16/h2-6,13-15H,7-11H2,1H3/q+1/t13-,14+,16?/m0/s1
InChIKeyHHAROJLPHJWWLC-NNKZFNQJSA-N
MW217.34 g/mol
LogP1.62
Rot. Bonds2

About (3aS,6aS)-5-benzyl-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ium

(3aS,6aS)-5-benzyl-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ium (PubChem CID 163790789) has the molecular formula C14H21N2+ and a molecular weight of 217.34 g/mol. Its IUPAC name is (3aS,6aS)-5-benzyl-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ium.

Molecular Properties

Compound Name(3aS,6aS)-5-benzyl-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ium
PubChem CID163790789
Molecular FormulaC14H21N2+
Molecular Weight217.34 g/mol
Exact Mass217.17
IUPAC Name(3aS,6aS)-5-benzyl-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ium
SMILESC[N+]1(Cc2ccccc2)C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C14H21N2/c1-16(9-12-5-3-2-4-6-12)10-13-7-8-15-14(13)11-16/h2-6,13-15H,7-11H2,1H3/q+1/t13-,14+,16?/m0/s1
InChIKeyHHAROJLPHJWWLC-NNKZFNQJSA-N
XLogP1.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (3aS,6aS)-5-benzyl-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ium with MolForge

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Related Compounds

1-benzyl-1,2,5-trimethylpyrrolidin-1-ium
CID 89308180
1-benzyl-1-methylpiperidin-1-ium-3-amine
CID 123333567
(3aS,6aS)-5-benzylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 43602951
(1-benzyl-1-methylpiperidin-1-ium-4-yl)methanol
CID 59019158
(3aS,9aS)-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole
CID 86755477
(3aS,7aS)-6-(2-phenylethyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine
CID 11842673
3-benzyl-2-ethylpyrrolidine
CID 4543797
1-benzyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide
CID 17387179
1-benzyl-1-methylpiperidin-1-ium perchlorate
CID 71388575
(2S)-2-benzylazetidine;molecular hydrogen
CID 145023089
(3aS,6R,6aS)-5-benzyl-6-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 178190155
1-benzyl-4-ethylsulfonyl-1-methylpiperazin-1-ium
CID 59362024

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-benzyl-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ium?
The IUPAC name of (3aS,6aS)-5-benzyl-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ium (CID 163790789) is (3aS,6aS)-5-benzyl-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ium.
What is the SMILES notation for (3aS,6aS)-5-benzyl-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ium?
The canonical SMILES for (3aS,6aS)-5-benzyl-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ium is C[N+]1(Cc2ccccc2)C[C@@H]2CCN[C@@H]2C1.
What is the InChIKey of (3aS,6aS)-5-benzyl-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ium?
The InChIKey is HHAROJLPHJWWLC-NNKZFNQJSA-N. The full InChI is InChI=1S/C14H21N2/c1-16(9-12-5-3-2-4-6-12)10-13-7-8-15-14(13)11-16/h2-6,13-15H,7-11H2,1H3/q+1/t13-,14+,16?/m0/s1.
What are the key properties of (3aS,6aS)-5-benzyl-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ium?
(3aS,6aS)-5-benzyl-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ium has a molecular weight of 217.34 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-benzyl-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ium is sourced from PubChem (CID 163790789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).