2,2-bis(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-ium

C19H20NS2+ — CID 156672478

IUPAC2,2-bis(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-ium
SMILESc1csc(C[N+]2(Cc3cccs3)CCc3ccccc3C2)c1
InChIInChI=1S/C19H20NS2/c1-2-6-17-13-20(10-9-16(17)5-1,14-18-7-3-11-21-18)15-19-8-4-12-22-19/h1-8,11-12H,9-10,13-15H2/q+1
InChIKeyKUQRQEFDPWPSAJ-UHFFFAOYSA-N
MW326.51 g/mol
LogP5.08
Rot. Bonds4

About 2,2-bis(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-ium

2,2-bis(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-ium (PubChem CID 156672478) has the molecular formula C19H20NS2+ and a molecular weight of 326.51 g/mol. Its IUPAC name is 2,2-bis(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-ium.

Molecular Properties

Compound Name2,2-bis(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-ium
PubChem CID156672478
Molecular FormulaC19H20NS2+
Molecular Weight326.51 g/mol
Exact Mass326.10
IUPAC Name2,2-bis(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-ium
SMILESc1csc(C[N+]2(Cc3cccs3)CCc3ccccc3C2)c1
InChIInChI=1S/C19H20NS2/c1-2-6-17-13-20(10-9-16(17)5-1,14-18-7-3-11-21-18)15-19-8-4-12-22-19/h1-8,11-12H,9-10,13-15H2/q+1
InChIKeyKUQRQEFDPWPSAJ-UHFFFAOYSA-N
XLogP5.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.51
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2-bis(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-ium with MolForge

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Related Compounds

1-methyl-1-(thiophen-2-ylmethyl)piperidin-1-ium
CID 155612775
2-(bromomethyl)thiophene
CID 11829978
N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 31701157
2,3-dimethyl-N-(thiophen-2-ylmethyl)cyclobutan-1-amine
CID 131154099
2-(4-thiophen-2-ylbut-2-ynyl)thiophene
CID 102075129
1-[[(2R)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]-3-(thiophen-2-ylmethyl)urea
CID 97042716
1-(thiophen-2-ylmethylamino)-2,3-dihydroindene-1-carbonitrile
CID 54887332
5-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
CID 61001699
N'-[[(2R)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]-N-(thiophen-2-ylmethyl)oxamide
CID 97042696
N-(thiophen-2-ylmethoxy)-1,3-dihydroinden-2-imine
CID 21082383
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 17447413
7-methyl-2-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline
CID 175409113

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-ium?
The IUPAC name of 2,2-bis(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-ium (CID 156672478) is 2,2-bis(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-ium.
What is the SMILES notation for 2,2-bis(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-ium?
The canonical SMILES for 2,2-bis(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-ium is c1csc(C[N+]2(Cc3cccs3)CCc3ccccc3C2)c1.
What is the InChIKey of 2,2-bis(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-ium?
The InChIKey is KUQRQEFDPWPSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20NS2/c1-2-6-17-13-20(10-9-16(17)5-1,14-18-7-3-11-21-18)15-19-8-4-12-22-19/h1-8,11-12H,9-10,13-15H2/q+1.
What are the key properties of 2,2-bis(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-ium?
2,2-bis(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-ium has a molecular weight of 326.51 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-ium is sourced from PubChem (CID 156672478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).