(1S)-1-ethyl-2,2-dimethyl-1,3-dihydroisoindol-2-ium

C12H18N+ — CID 139197809

IUPAC(1S)-1-ethyl-2,2-dimethyl-1,3-dihydroisoindol-2-ium
SMILESCC[C@H]1c2ccccc2C[N+]1(C)C
InChIInChI=1S/C12H18N/c1-4-12-11-8-6-5-7-10(11)9-13(12,2)3/h5-8,12H,4,9H2,1-3H3/q+1/t12-/m0/s1
InChIKeyPGKVZNFUCKMGGF-LBPRGKRZSA-N
MW176.28 g/mol
LogP2.73
Rot. Bonds1

About (1S)-1-ethyl-2,2-dimethyl-1,3-dihydroisoindol-2-ium

(1S)-1-ethyl-2,2-dimethyl-1,3-dihydroisoindol-2-ium (PubChem CID 139197809) has the molecular formula C12H18N+ and a molecular weight of 176.28 g/mol. Its IUPAC name is (1S)-1-ethyl-2,2-dimethyl-1,3-dihydroisoindol-2-ium.

Molecular Properties

Compound Name(1S)-1-ethyl-2,2-dimethyl-1,3-dihydroisoindol-2-ium
PubChem CID139197809
Molecular FormulaC12H18N+
Molecular Weight176.28 g/mol
Exact Mass176.14
IUPAC Name(1S)-1-ethyl-2,2-dimethyl-1,3-dihydroisoindol-2-ium
SMILESCC[C@H]1c2ccccc2C[N+]1(C)C
InChIInChI=1S/C12H18N/c1-4-12-11-8-6-5-7-10(11)9-13(12,2)3/h5-8,12H,4,9H2,1-3H3/q+1/t12-/m0/s1
InChIKeyPGKVZNFUCKMGGF-LBPRGKRZSA-N
XLogP2.73
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 ≤ 52.73
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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Related Compounds

(1S,2S)-1-ethyl-2-methanidyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium
CID 10103975
[(1S,2R)-1-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]methyl-trimethylsilane
CID 10249736
1-ethyl-2,3-dihydro-1H-indene
CID 20971
(1R,2S)-2-ethyl-N-propan-2-yl-2,3-dihydro-1H-inden-1-amine
CID 134490907
[(1R,2S)-2-methyl-1-trimethylsilyl-1,3-dihydroisoindol-2-ium-2-yl]boranuide
CID 15894052
(1R,2R)-2-ethyl-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine
CID 130469930
(1S,2S)-1-ethyl-2,3-dihydro-1H-inden-2-ol
CID 130811012
ethane;2-ethyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 145337942
trimethyl-[[(1R,2R)-2-methyl-1-phenyl-1,3-dihydroisoindol-2-ium-2-yl]methyl]silane
CID 10387574
2-ethyl-1-propyl-1,2,3,4-tetrahydronaphthalene
CID 59445158
(3R)-2-ethyl-3-methyl-1,2,3,4-tetrahydronaphthalene
CID 163672179
3-ethyl-1,2,3,4-tetrahydronaphthalen-2-ol
CID 89150261

Frequently Asked Questions

What is the IUPAC name of (1S)-1-ethyl-2,2-dimethyl-1,3-dihydroisoindol-2-ium?
The IUPAC name of (1S)-1-ethyl-2,2-dimethyl-1,3-dihydroisoindol-2-ium (CID 139197809) is (1S)-1-ethyl-2,2-dimethyl-1,3-dihydroisoindol-2-ium.
What is the SMILES notation for (1S)-1-ethyl-2,2-dimethyl-1,3-dihydroisoindol-2-ium?
The canonical SMILES for (1S)-1-ethyl-2,2-dimethyl-1,3-dihydroisoindol-2-ium is CC[C@H]1c2ccccc2C[N+]1(C)C.
What is the InChIKey of (1S)-1-ethyl-2,2-dimethyl-1,3-dihydroisoindol-2-ium?
The InChIKey is PGKVZNFUCKMGGF-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H18N/c1-4-12-11-8-6-5-7-10(11)9-13(12,2)3/h5-8,12H,4,9H2,1-3H3/q+1/t12-/m0/s1.
What are the key properties of (1S)-1-ethyl-2,2-dimethyl-1,3-dihydroisoindol-2-ium?
(1S)-1-ethyl-2,2-dimethyl-1,3-dihydroisoindol-2-ium has a molecular weight of 176.28 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-ethyl-2,2-dimethyl-1,3-dihydroisoindol-2-ium is sourced from PubChem (CID 139197809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).