2-hexyl-4-methyl-3a,4-dihydro-1H-isoindol-2-ium

C15H24N+ — CID 123254289

IUPAC2-hexyl-4-methyl-3a,4-dihydro-1H-isoindol-2-ium
SMILESCCCCCC[N+]1=CC2C(=CC=CC2C)C1
InChIInChI=1S/C15H24N/c1-3-4-5-6-10-16-11-14-9-7-8-13(2)15(14)12-16/h7-9,12-13,15H,3-6,10-11H2,1-2H3/q+1
InChIKeyPDHQYXDSHNVUJH-UHFFFAOYSA-N
MW218.36 g/mol
LogP3.41
Rot. Bonds5

About 2-hexyl-4-methyl-3a,4-dihydro-1H-isoindol-2-ium

2-hexyl-4-methyl-3a,4-dihydro-1H-isoindol-2-ium (PubChem CID 123254289) has the molecular formula C15H24N+ and a molecular weight of 218.36 g/mol. Its IUPAC name is 2-hexyl-4-methyl-3a,4-dihydro-1H-isoindol-2-ium.

Molecular Properties

Compound Name2-hexyl-4-methyl-3a,4-dihydro-1H-isoindol-2-ium
PubChem CID123254289
Molecular FormulaC15H24N+
Molecular Weight218.36 g/mol
Exact Mass218.19
IUPAC Name2-hexyl-4-methyl-3a,4-dihydro-1H-isoindol-2-ium
SMILESCCCCCC[N+]1=CC2C(=CC=CC2C)C1
InChIInChI=1S/C15H24N/c1-3-4-5-6-10-16-11-14-9-7-8-13(2)15(14)12-16/h7-9,12-13,15H,3-6,10-11H2,1-2H3/q+1
InChIKeyPDHQYXDSHNVUJH-UHFFFAOYSA-N
XLogP3.41
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hexyl-4-methyl-3a,4-dihydro-1H-isoindol-2-ium?
The IUPAC name of 2-hexyl-4-methyl-3a,4-dihydro-1H-isoindol-2-ium (CID 123254289) is 2-hexyl-4-methyl-3a,4-dihydro-1H-isoindol-2-ium.
What is the SMILES notation for 2-hexyl-4-methyl-3a,4-dihydro-1H-isoindol-2-ium?
The canonical SMILES for 2-hexyl-4-methyl-3a,4-dihydro-1H-isoindol-2-ium is CCCCCC[N+]1=CC2C(=CC=CC2C)C1.
What is the InChIKey of 2-hexyl-4-methyl-3a,4-dihydro-1H-isoindol-2-ium?
The InChIKey is PDHQYXDSHNVUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N/c1-3-4-5-6-10-16-11-14-9-7-8-13(2)15(14)12-16/h7-9,12-13,15H,3-6,10-11H2,1-2H3/q+1.
What are the key properties of 2-hexyl-4-methyl-3a,4-dihydro-1H-isoindol-2-ium?
2-hexyl-4-methyl-3a,4-dihydro-1H-isoindol-2-ium has a molecular weight of 218.36 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-4-methyl-3a,4-dihydro-1H-isoindol-2-ium is sourced from PubChem (CID 123254289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).