1,3,4-trimethyl-3a,7a-dihydroisoindol-2-ium

C11H14N+ — CID 123391115

IUPAC1,3,4-trimethyl-3a,7a-dihydroisoindol-2-ium
SMILESCC1=CC=CC2C(C)=[N+]=C(C)C12
InChIInChI=1S/C11H14N/c1-7-5-4-6-10-8(2)12-9(3)11(7)10/h4-6,10-11H,1-3H3/q+1
InChIKeyKGRCDQIOFHDCFZ-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.74
Rot. Bonds

About 1,3,4-trimethyl-3a,7a-dihydroisoindol-2-ium

1,3,4-trimethyl-3a,7a-dihydroisoindol-2-ium (PubChem CID 123391115) has the molecular formula C11H14N+ and a molecular weight of 160.24 g/mol. Its IUPAC name is 1,3,4-trimethyl-3a,7a-dihydroisoindol-2-ium.

Molecular Properties

Compound Name1,3,4-trimethyl-3a,7a-dihydroisoindol-2-ium
PubChem CID123391115
Molecular FormulaC11H14N+
Molecular Weight160.24 g/mol
Exact Mass160.11
IUPAC Name1,3,4-trimethyl-3a,7a-dihydroisoindol-2-ium
SMILESCC1=CC=CC2C(C)=[N+]=C(C)C12
InChIInChI=1S/C11H14N/c1-7-5-4-6-10-8(2)12-9(3)11(7)10/h4-6,10-11H,1-3H3/q+1
InChIKeyKGRCDQIOFHDCFZ-UHFFFAOYSA-N
XLogP1.74
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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CID 20634344
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CID 54265109
2,2a,8,9-Tetrahydrobenzo[cd]indole
CID 57214759
4-propan-2-yl-2H-benzimidazole
CID 58101930
5-(3-methylbutan-2-yl)-2H-benzimidazole;yttrium
CID 59568667
5-(2,3-dimethylbutan-2-yl)-2H-benzimidazole
CID 59568708
(6Z)-6-[(2,4-dimethylcyclobutyl)methylidene]-N-methylcyclohexa-2,4-dien-1-imine
CID 68261447
6-methyl-6,7-dihydro-5H-indole
CID 69703521
5-methyl-4-propan-2-yl-2H-benzimidazole
CID 89419425
3,7-dimethyl-3a,7a-dihydro-3H-indole
CID 90874043
2-ethenyl-3-methyl-3a,7a-dihydro-3H-indole
CID 123184501
1-(5,6-Dimethylcyclohexa-1,3-dien-1-yl)ethanimine
CID 123574389

Frequently Asked Questions

What is the IUPAC name of 1,3,4-trimethyl-3a,7a-dihydroisoindol-2-ium?
The IUPAC name of 1,3,4-trimethyl-3a,7a-dihydroisoindol-2-ium (CID 123391115) is 1,3,4-trimethyl-3a,7a-dihydroisoindol-2-ium.
What is the SMILES notation for 1,3,4-trimethyl-3a,7a-dihydroisoindol-2-ium?
The canonical SMILES for 1,3,4-trimethyl-3a,7a-dihydroisoindol-2-ium is CC1=CC=CC2C(C)=[N+]=C(C)C12.
What is the InChIKey of 1,3,4-trimethyl-3a,7a-dihydroisoindol-2-ium?
The InChIKey is KGRCDQIOFHDCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N/c1-7-5-4-6-10-8(2)12-9(3)11(7)10/h4-6,10-11H,1-3H3/q+1.
What are the key properties of 1,3,4-trimethyl-3a,7a-dihydroisoindol-2-ium?
1,3,4-trimethyl-3a,7a-dihydroisoindol-2-ium has a molecular weight of 160.24 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trimethyl-3a,7a-dihydroisoindol-2-ium is sourced from PubChem (CID 123391115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).