2-benzyl-1-(3-chlorophenoxy)isoquinolin-2-ium

C22H17ClNO+ — CID 139740001

IUPAC2-benzyl-1-(3-chlorophenoxy)isoquinolin-2-ium
SMILESClc1cccc(Oc2c3ccccc3cc[n+]2Cc2ccccc2)c1
InChIInChI=1S/C22H17ClNO/c23-19-10-6-11-20(15-19)25-22-21-12-5-4-9-18(21)13-14-24(22)16-17-7-2-1-3-8-17/h1-15H,16H2/q+1
InChIKeyFLKJHIJTPCGGLN-UHFFFAOYSA-N
MW346.84 g/mol
LogP5.62
Rot. Bonds4

About 2-benzyl-1-(3-chlorophenoxy)isoquinolin-2-ium

2-benzyl-1-(3-chlorophenoxy)isoquinolin-2-ium (PubChem CID 139740001) has the molecular formula C22H17ClNO+ and a molecular weight of 346.84 g/mol. Its IUPAC name is 2-benzyl-1-(3-chlorophenoxy)isoquinolin-2-ium.

Molecular Properties

Compound Name2-benzyl-1-(3-chlorophenoxy)isoquinolin-2-ium
PubChem CID139740001
Molecular FormulaC22H17ClNO+
Molecular Weight346.84 g/mol
Exact Mass346.10
IUPAC Name2-benzyl-1-(3-chlorophenoxy)isoquinolin-2-ium
SMILESClc1cccc(Oc2c3ccccc3cc[n+]2Cc2ccccc2)c1
InChIInChI=1S/C22H17ClNO/c23-19-10-6-11-20(15-19)25-22-21-12-5-4-9-18(21)13-14-24(22)16-17-7-2-1-3-8-17/h1-15H,16H2/q+1
InChIKeyFLKJHIJTPCGGLN-UHFFFAOYSA-N
XLogP5.62
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.84
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl) 2-benzylisoquinolin-2-ium-1-carboxylate
CID 139739871
2-benzyl-1-naphthalen-2-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139740336
2-[1-(3-chlorophenoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139740348
2-benzyl-1-(4-bromophenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139739539
1-benzyl-2,4-dichloropyridin-1-ium
CID 139731587
2-benzyl-1-(trichloromethoxy)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740552
2-(1-naphthalen-2-yloxyisoquinolin-2-ium-2-yl)-1-phenylethanone
CID 139739670
2-benzyl-1-tetracen-5-ylisoquinolin-2-ium
CID 139739589
1-[2-(3-chlorophenoxy)quinolin-4-yl]-N-methylmethanamine
CID 62323576
(2-benzylisoquinolin-2-ium-1-yl)-naphthalen-2-ylmethanone
CID 139739304
2-[3-(3-chlorophenoxy)phenyl]ethanamine
CID 63943128
1-chloro-3-(3-phenoxypropyl)benzene
CID 141357822

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(3-chlorophenoxy)isoquinolin-2-ium?
The IUPAC name of 2-benzyl-1-(3-chlorophenoxy)isoquinolin-2-ium (CID 139740001) is 2-benzyl-1-(3-chlorophenoxy)isoquinolin-2-ium.
What is the SMILES notation for 2-benzyl-1-(3-chlorophenoxy)isoquinolin-2-ium?
The canonical SMILES for 2-benzyl-1-(3-chlorophenoxy)isoquinolin-2-ium is Clc1cccc(Oc2c3ccccc3cc[n+]2Cc2ccccc2)c1.
What is the InChIKey of 2-benzyl-1-(3-chlorophenoxy)isoquinolin-2-ium?
The InChIKey is FLKJHIJTPCGGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClNO/c23-19-10-6-11-20(15-19)25-22-21-12-5-4-9-18(21)13-14-24(22)16-17-7-2-1-3-8-17/h1-15H,16H2/q+1.
What are the key properties of 2-benzyl-1-(3-chlorophenoxy)isoquinolin-2-ium?
2-benzyl-1-(3-chlorophenoxy)isoquinolin-2-ium has a molecular weight of 346.84 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(3-chlorophenoxy)isoquinolin-2-ium is sourced from PubChem (CID 139740001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).