(1S,2S)-1-ethyl-2-methanidyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium

C13H19N — CID 10103975

IUPAC(1S,2S)-1-ethyl-2-methanidyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium
SMILES[CH2-][N@+]1(C)CCc2ccccc2[C@@H]1CC
InChIInChI=1S/C13H19N/c1-4-13-12-8-6-5-7-11(12)9-10-14(13,2)3/h5-8,13H,2,4,9-10H2,1,3H3/t13-,14-/m0/s1
InChIKeySSXHLCGKBRCQET-KBPBESRZSA-N
MW189.30 g/mol
LogP2.93
Rot. Bonds1

About (1S,2S)-1-ethyl-2-methanidyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium

(1S,2S)-1-ethyl-2-methanidyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium (PubChem CID 10103975) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is (1S,2S)-1-ethyl-2-methanidyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium.

Molecular Properties

Compound Name(1S,2S)-1-ethyl-2-methanidyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium
PubChem CID10103975
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name(1S,2S)-1-ethyl-2-methanidyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium
SMILES[CH2-][N@+]1(C)CCc2ccccc2[C@@H]1CC
InChIInChI=1S/C13H19N/c1-4-13-12-8-6-5-7-11(12)9-10-14(13,2)3/h5-8,13H,2,4,9-10H2,1,3H3/t13-,14-/m0/s1
InChIKeySSXHLCGKBRCQET-KBPBESRZSA-N
XLogP2.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R)-1-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]methyl-trimethylsilane
CID 10249736
(1S)-1-ethyl-2,2-dimethyl-1,3-dihydroisoindol-2-ium
CID 139197809
1-ethyl-2,3-dihydro-1H-indene
CID 20971
2-methyl-4,8b-dihydro-3H-oxazireno[3,2-a]isoquinolin-2-ium
CID 10830482
(1S,2S)-1-ethyl-2-methyl-1,2,3,4-tetrahydronaphthalene
CID 163236306
7-methyl-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-7-ium-3-ol
CID 11653122
(1S)-1-ethyl-1,2,3,4-tetrahydroisoquinoline
CID 40527795
5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 66614248
2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylazanium
CID 7009453
(1R,2R)-11-methyl-14-aza-11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,17,19,21-hexaene bromide
CID 11014501
ethane;2-ethyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 145337942
1,1-dimethyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidin-1-ium iodide
CID 23372178

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-ethyl-2-methanidyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium?
The IUPAC name of (1S,2S)-1-ethyl-2-methanidyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium (CID 10103975) is (1S,2S)-1-ethyl-2-methanidyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium.
What is the SMILES notation for (1S,2S)-1-ethyl-2-methanidyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium?
The canonical SMILES for (1S,2S)-1-ethyl-2-methanidyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium is [CH2-][N@+]1(C)CCc2ccccc2[C@@H]1CC.
What is the InChIKey of (1S,2S)-1-ethyl-2-methanidyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium?
The InChIKey is SSXHLCGKBRCQET-KBPBESRZSA-N. The full InChI is InChI=1S/C13H19N/c1-4-13-12-8-6-5-7-11(12)9-10-14(13,2)3/h5-8,13H,2,4,9-10H2,1,3H3/t13-,14-/m0/s1.
What are the key properties of (1S,2S)-1-ethyl-2-methanidyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium?
(1S,2S)-1-ethyl-2-methanidyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium has a molecular weight of 189.30 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-ethyl-2-methanidyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium is sourced from PubChem (CID 10103975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).