sodium (1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-ide

C15H14NNa — CID 44632798

IUPACsodium (1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-ide
SMILES[Na+].c1ccc([C@@H]2[N-]CCc3ccccc32)cc1
InChIInChI=1S/C15H14N.Na/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h1-9,15H,10-11H2;/q-1;+1/t15-;/m0./s1
InChIKeyKKONVOQPGLNDSU-RSAXXLAASA-N
MW231.27 g/mol
LogP0.71
Rot. Bonds1

About sodium (1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-ide

sodium (1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-ide (PubChem CID 44632798) has the molecular formula C15H14NNa and a molecular weight of 231.27 g/mol. Its IUPAC name is sodium (1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-ide.

Molecular Properties

Compound Namesodium (1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-ide
PubChem CID44632798
Molecular FormulaC15H14NNa
Molecular Weight231.27 g/mol
Exact Mass231.10
IUPAC Namesodium (1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-ide
SMILES[Na+].c1ccc([C@@H]2[N-]CCc3ccccc32)cc1
InChIInChI=1S/C15H14N.Na/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h1-9,15H,10-11H2;/q-1;+1/t15-;/m0./s1
InChIKeyKKONVOQPGLNDSU-RSAXXLAASA-N
XLogP0.71
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-tert-butyl-3,4-dihydro-1H-isoquinolin-2-ide;yttrium
CID 59041499
1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-ide;pyrrolidin-1-ide;yttrium
CID 155742081
tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile
CID 14091111
1-phenyl-1,2,3,4-tetrahydroisoquinoline carbamate
CID 22358994
[(1S,2R)-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]methanol
CID 10776328
1-phenyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 18477073
tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylic acid
CID 12515647
CID 11170996
CID 11170996
1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonitrile
CID 76901069
N-methyl-5-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine
CID 3046877
diphenyl(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)phosphane
CID 10177686
(1S)-2,3-dihydro-1H-inden-1-amine
CID 7000084

Frequently Asked Questions

What is the IUPAC name of sodium (1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-ide?
The IUPAC name of sodium (1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-ide (CID 44632798) is sodium (1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-ide.
What is the SMILES notation for sodium (1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-ide?
The canonical SMILES for sodium (1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-ide is [Na+].c1ccc([C@@H]2[N-]CCc3ccccc32)cc1.
What is the InChIKey of sodium (1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-ide?
The InChIKey is KKONVOQPGLNDSU-RSAXXLAASA-N. The full InChI is InChI=1S/C15H14N.Na/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h1-9,15H,10-11H2;/q-1;+1/t15-;/m0./s1.
What are the key properties of sodium (1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-ide?
sodium (1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-ide has a molecular weight of 231.27 g/mol, XLogP of 0.71, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-ide is sourced from PubChem (CID 44632798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).