[(1S)-2,3-dihydro-1H-inden-1-yl]-trimethylazanium

C12H18N+ — CID 57317290

IUPAC[(1S)-2,3-dihydro-1H-inden-1-yl]-trimethylazanium
SMILESC[N+](C)(C)[C@H]1CCc2ccccc21
InChIInChI=1S/C12H18N/c1-13(2,3)12-9-8-10-6-4-5-7-11(10)12/h4-7,12H,8-9H2,1-3H3/q+1/t12-/m0/s1
InChIKeyKWBHDJHBLQPAGD-LBPRGKRZSA-N
MW176.28 g/mol
LogP2.38
Rot. Bonds1

About [(1S)-2,3-dihydro-1H-inden-1-yl]-trimethylazanium

[(1S)-2,3-dihydro-1H-inden-1-yl]-trimethylazanium (PubChem CID 57317290) has the molecular formula C12H18N+ and a molecular weight of 176.28 g/mol. Its IUPAC name is [(1S)-2,3-dihydro-1H-inden-1-yl]-trimethylazanium.

Molecular Properties

Compound Name[(1S)-2,3-dihydro-1H-inden-1-yl]-trimethylazanium
PubChem CID57317290
Molecular FormulaC12H18N+
Molecular Weight176.28 g/mol
Exact Mass176.14
IUPAC Name[(1S)-2,3-dihydro-1H-inden-1-yl]-trimethylazanium
SMILESC[N+](C)(C)[C@H]1CCc2ccccc21
InChIInChI=1S/C12H18N/c1-13(2,3)12-9-8-10-6-4-5-7-11(10)12/h4-7,12H,8-9H2,1-3H3/q+1/t12-/m0/s1
InChIKeyKWBHDJHBLQPAGD-LBPRGKRZSA-N
XLogP2.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2,3-dihydro-1H-inden-1-yl]-trimethylazanium?
The IUPAC name of [(1S)-2,3-dihydro-1H-inden-1-yl]-trimethylazanium (CID 57317290) is [(1S)-2,3-dihydro-1H-inden-1-yl]-trimethylazanium.
What is the SMILES notation for [(1S)-2,3-dihydro-1H-inden-1-yl]-trimethylazanium?
The canonical SMILES for [(1S)-2,3-dihydro-1H-inden-1-yl]-trimethylazanium is C[N+](C)(C)[C@H]1CCc2ccccc21.
What is the InChIKey of [(1S)-2,3-dihydro-1H-inden-1-yl]-trimethylazanium?
The InChIKey is KWBHDJHBLQPAGD-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H18N/c1-13(2,3)12-9-8-10-6-4-5-7-11(10)12/h4-7,12H,8-9H2,1-3H3/q+1/t12-/m0/s1.
What are the key properties of [(1S)-2,3-dihydro-1H-inden-1-yl]-trimethylazanium?
[(1S)-2,3-dihydro-1H-inden-1-yl]-trimethylazanium has a molecular weight of 176.28 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,3-dihydro-1H-inden-1-yl]-trimethylazanium is sourced from PubChem (CID 57317290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).