1,2,3,3-tetramethyl-3a,4-dihydroindol-1-ium

C12H18N+ — CID 20733920

IUPAC1,2,3,3-tetramethyl-3a,4-dihydroindol-1-ium
SMILESCC1=[N+](C)C2=CC=CCC2C1(C)C
InChIInChI=1S/C12H18N/c1-9-12(2,3)10-7-5-6-8-11(10)13(9)4/h5-6,8,10H,7H2,1-4H3/q+1
InChIKeyPGPQRJZEOCIZAA-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.59
Rot. Bonds

About 1,2,3,3-tetramethyl-3a,4-dihydroindol-1-ium

1,2,3,3-tetramethyl-3a,4-dihydroindol-1-ium (PubChem CID 20733920) has the molecular formula C12H18N+ and a molecular weight of 176.28 g/mol. Its IUPAC name is 1,2,3,3-tetramethyl-3a,4-dihydroindol-1-ium.

Molecular Properties

Compound Name1,2,3,3-tetramethyl-3a,4-dihydroindol-1-ium
PubChem CID20733920
Molecular FormulaC12H18N+
Molecular Weight176.28 g/mol
Exact Mass176.14
IUPAC Name1,2,3,3-tetramethyl-3a,4-dihydroindol-1-ium
SMILESCC1=[N+](C)C2=CC=CCC2C1(C)C
InChIInChI=1S/C12H18N/c1-9-12(2,3)10-7-5-6-8-11(10)13(9)4/h5-6,8,10H,7H2,1-4H3/q+1
InChIKeyPGPQRJZEOCIZAA-UHFFFAOYSA-N
XLogP2.59
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

CID 60091212
CID 60091212
1,2,3,3-Tetramethyl-5,6-dihydroindol-1-ium
CID 143434364
2,3,3-Trimethyl-3a,4-dihydroindole
CID 148365743
N,N-diethyl-2-(2-methyl-3aH-indol-3-yl)ethanamine
CID 152743315
(4aR)-4a-tert-butyl-1,2,3,3-tetramethyl-5,5a-dihydrocyclopropa[f]indol-1-ium
CID 156088591
sodium 3,3-dimethyl-2-methylidene-5H-indol-3a-ylium-5-ide
CID 162475748
4-tert-butyl-2-propan-2-yl-3aH-indole
CID 169603137
(5E)-2-[(E)-3,3-dimethylbut-1-enyl]-5-[(E)-4,4-dimethylpent-2-enylidene]-1,3,4-trimethyl-3,4-dihydropyrrol-1-ium
CID 157221999
5-butyl-2-[(3-ethyl-2-methylcyclopenta-2,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium
CID 162270187

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3-tetramethyl-3a,4-dihydroindol-1-ium?
The IUPAC name of 1,2,3,3-tetramethyl-3a,4-dihydroindol-1-ium (CID 20733920) is 1,2,3,3-tetramethyl-3a,4-dihydroindol-1-ium.
What is the SMILES notation for 1,2,3,3-tetramethyl-3a,4-dihydroindol-1-ium?
The canonical SMILES for 1,2,3,3-tetramethyl-3a,4-dihydroindol-1-ium is CC1=[N+](C)C2=CC=CCC2C1(C)C.
What is the InChIKey of 1,2,3,3-tetramethyl-3a,4-dihydroindol-1-ium?
The InChIKey is PGPQRJZEOCIZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N/c1-9-12(2,3)10-7-5-6-8-11(10)13(9)4/h5-6,8,10H,7H2,1-4H3/q+1.
What are the key properties of 1,2,3,3-tetramethyl-3a,4-dihydroindol-1-ium?
1,2,3,3-tetramethyl-3a,4-dihydroindol-1-ium has a molecular weight of 176.28 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3-tetramethyl-3a,4-dihydroindol-1-ium is sourced from PubChem (CID 20733920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).