1,2,3,3-tetramethyl-4,5,6,7-tetrahydroindol-1-ium

C12H20N+ — CID 21043312

IUPAC1,2,3,3-tetramethyl-4,5,6,7-tetrahydroindol-1-ium
SMILESCC1=[N+](C)C2=C(CCCC2)C1(C)C
InChIInChI=1S/C12H20N/c1-9-12(2,3)10-7-5-6-8-11(10)13(9)4/h5-8H2,1-4H3/q+1
InChIKeyRGYAOSLPOXJQBG-UHFFFAOYSA-N
MW178.30 g/mol
LogP2.96
Rot. Bonds

About 1,2,3,3-tetramethyl-4,5,6,7-tetrahydroindol-1-ium

1,2,3,3-tetramethyl-4,5,6,7-tetrahydroindol-1-ium (PubChem CID 21043312) has the molecular formula C12H20N+ and a molecular weight of 178.30 g/mol. Its IUPAC name is 1,2,3,3-tetramethyl-4,5,6,7-tetrahydroindol-1-ium.

Molecular Properties

Compound Name1,2,3,3-tetramethyl-4,5,6,7-tetrahydroindol-1-ium
PubChem CID21043312
Molecular FormulaC12H20N+
Molecular Weight178.30 g/mol
Exact Mass178.16
IUPAC Name1,2,3,3-tetramethyl-4,5,6,7-tetrahydroindol-1-ium
SMILESCC1=[N+](C)C2=C(CCCC2)C1(C)C
InChIInChI=1S/C12H20N/c1-9-12(2,3)10-7-5-6-8-11(10)13(9)4/h5-8H2,1-4H3/q+1
InChIKeyRGYAOSLPOXJQBG-UHFFFAOYSA-N
XLogP2.96
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 52.96
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

2-propan-2-yl-4,5,6,7-tetrahydro-3H-indole
CID 58032103
4-[2-(1,5-Dimethyl-2,3-dihydropyrrol-4-yl)ethyl]-4,5-dimethyl-2,3-dihydropyrrole
CID 59937188
Methane;methanesulfonate;1,2,3,3-tetramethyl-4,5,6,7-tetrahydroindol-1-ium
CID 157376058
(7R)-2-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-3H-indole
CID 169837845
2-methylspiro[5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole-3,1'-cyclooctane]
CID 174265444
3-(2,3,3-Trimethyl-4,5,6,7-tetrahydroindol-1-ium-1-yl)propanenitrile
CID 24869867
3,3-Diethyl-1,2-dimethyl-4,5,6,7-tetrahydroindol-1-ium
CID 24870289
(5S)-2,5-dimethyl-4,5,6,7-tetrahydro-3H-indole
CID 157595211
2,5-dimethyl-4,5,6,7-tetrahydro-3H-indole
CID 158203612
2,6-Ditert-butyl-3,4,5,7-tetrahydropyrrolo[2,3-c]pyridine
CID 163449018
2,6-ditert-butyl-4,5,6,7-tetrahydro-3H-indole
CID 163908797
2-(3,3-dimethylbutyl)-4,5,6,7-tetrahydro-3H-indole
CID 167658806

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3-tetramethyl-4,5,6,7-tetrahydroindol-1-ium?
The IUPAC name of 1,2,3,3-tetramethyl-4,5,6,7-tetrahydroindol-1-ium (CID 21043312) is 1,2,3,3-tetramethyl-4,5,6,7-tetrahydroindol-1-ium.
What is the SMILES notation for 1,2,3,3-tetramethyl-4,5,6,7-tetrahydroindol-1-ium?
The canonical SMILES for 1,2,3,3-tetramethyl-4,5,6,7-tetrahydroindol-1-ium is CC1=[N+](C)C2=C(CCCC2)C1(C)C.
What is the InChIKey of 1,2,3,3-tetramethyl-4,5,6,7-tetrahydroindol-1-ium?
The InChIKey is RGYAOSLPOXJQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N/c1-9-12(2,3)10-7-5-6-8-11(10)13(9)4/h5-8H2,1-4H3/q+1.
What are the key properties of 1,2,3,3-tetramethyl-4,5,6,7-tetrahydroindol-1-ium?
1,2,3,3-tetramethyl-4,5,6,7-tetrahydroindol-1-ium has a molecular weight of 178.30 g/mol, XLogP of 2.96, 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-4,5,6,7-tetrahydroindol-1-ium is sourced from PubChem (CID 21043312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).