6-tert-butyl-8aH-indolizin-4-ium

C12H16N+ — CID 59125443

IUPAC6-tert-butyl-8aH-indolizin-4-ium
SMILESCC(C)(C)C1=C[N+]2=CC=CC2C=C1
InChIInChI=1S/C12H16N/c1-12(2,3)10-6-7-11-5-4-8-13(11)9-10/h4-9,11H,1-3H3/q+1
InChIKeyXATSKKMQZTYPEH-UHFFFAOYSA-N
MW174.27 g/mol
LogP2.51
Rot. Bonds

About 6-tert-butyl-8aH-indolizin-4-ium

6-tert-butyl-8aH-indolizin-4-ium (PubChem CID 59125443) has the molecular formula C12H16N+ and a molecular weight of 174.27 g/mol. Its IUPAC name is 6-tert-butyl-8aH-indolizin-4-ium.

Molecular Properties

Compound Name6-tert-butyl-8aH-indolizin-4-ium
PubChem CID59125443
Molecular FormulaC12H16N+
Molecular Weight174.27 g/mol
Exact Mass174.13
IUPAC Name6-tert-butyl-8aH-indolizin-4-ium
SMILESCC(C)(C)C1=C[N+]2=CC=CC2C=C1
InChIInChI=1S/C12H16N/c1-12(2,3)10-6-7-11-5-4-8-13(11)9-10/h4-9,11H,1-3H3/q+1
InChIKeyXATSKKMQZTYPEH-UHFFFAOYSA-N
XLogP2.51
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.27
LogP ≤ 52.51
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

6-propan-2-yl-7aH-indole
CID 134222572
(2Z)-2-[(Z)-2,2-dimethylhex-4-en-3-ylidene]-3-methylidenepyridine
CID 135257442
(3Z)-3-(3,3-dimethyl-2-methylidenebutylidene)-2-methylidenepyridine
CID 142422995
(2Z,3E)-2,3-bis(4,4-dimethylpent-1-en-3-ylidene)pyridine
CID 146522821
7-tert-butyl-8aH-imidazo[1,2-a]pyridin-4-ium
CID 147218258
4,4-Dimethylindole
CID 152462815
1-propan-2-yl-7aH-indol-1-ium
CID 155615502
2-propan-2-yl-3aH-isoindol-2-ium
CID 155615523
1-ethyl-7aH-indol-1-ium
CID 155692510
ethane;1-methyl-7aH-indol-1-ium
CID 155692702
1-methyl-7aH-indol-1-ium
CID 155692703
6-methyl-3-propan-2-yl-7aH-pyrrolo[2,3-c]pyridin-6-ium
CID 156661009

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8aH-indolizin-4-ium?
The IUPAC name of 6-tert-butyl-8aH-indolizin-4-ium (CID 59125443) is 6-tert-butyl-8aH-indolizin-4-ium.
What is the SMILES notation for 6-tert-butyl-8aH-indolizin-4-ium?
The canonical SMILES for 6-tert-butyl-8aH-indolizin-4-ium is CC(C)(C)C1=C[N+]2=CC=CC2C=C1.
What is the InChIKey of 6-tert-butyl-8aH-indolizin-4-ium?
The InChIKey is XATSKKMQZTYPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N/c1-12(2,3)10-6-7-11-5-4-8-13(11)9-10/h4-9,11H,1-3H3/q+1.
What are the key properties of 6-tert-butyl-8aH-indolizin-4-ium?
6-tert-butyl-8aH-indolizin-4-ium has a molecular weight of 174.27 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8aH-indolizin-4-ium is sourced from PubChem (CID 59125443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).