2-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium

C16H16Cl2N+ — CID 8877025

IUPAC2-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium
SMILESClc1ccc(C[n+]2ccc3c(c2)CCCC3)cc1Cl
InChIInChI=1S/C16H16Cl2N/c17-15-6-5-12(9-16(15)18)10-19-8-7-13-3-1-2-4-14(13)11-19/h5-9,11H,1-4,10H2/q+1
InChIKeyLILAUAGEVFDXSX-UHFFFAOYSA-N
MW293.22 g/mol
LogP4.21
Rot. Bonds2

About 2-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium

2-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium (PubChem CID 8877025) has the molecular formula C16H16Cl2N+ and a molecular weight of 293.22 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium
PubChem CID8877025
Molecular FormulaC16H16Cl2N+
Molecular Weight293.22 g/mol
Exact Mass292.07
IUPAC Name2-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium
SMILESClc1ccc(C[n+]2ccc3c(c2)CCCC3)cc1Cl
InChIInChI=1S/C16H16Cl2N/c17-15-6-5-12(9-16(15)18)10-19-8-7-13-3-1-2-4-14(13)11-19/h5-9,11H,1-4,10H2/q+1
InChIKeyLILAUAGEVFDXSX-UHFFFAOYSA-N
XLogP4.21
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium (CID 8877025) is 2-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium is Clc1ccc(C[n+]2ccc3c(c2)CCCC3)cc1Cl.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium?
The InChIKey is LILAUAGEVFDXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N/c17-15-6-5-12(9-16(15)18)10-19-8-7-13-3-1-2-4-14(13)11-19/h5-9,11H,1-4,10H2/q+1.
What are the key properties of 2-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium?
2-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium has a molecular weight of 293.22 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 8877025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).