2-[2-(2-chlorophenoxy)ethyl]-6,7-dimethoxyisoquinolin-2-ium chloride

C19H19Cl2NO3 — CID 42998857

IUPAC2-[2-(2-chlorophenoxy)ethyl]-6,7-dimethoxyisoquinolin-2-ium chloride
SMILESCOc1cc2cc[n+](CCOc3ccccc3Cl)cc2cc1OC.[Cl-]
InChIInChI=1S/C19H19ClNO3.ClH/c1-22-18-11-14-7-8-21(13-15(14)12-19(18)23-2)9-10-24-17-6-4-3-5-16(17)20;/h3-8,11-13H,9-10H2,1-2H3;1H/q+1;/p-1
InChIKeyUGDPGRGVKWNSJR-UHFFFAOYSA-M
MW380.27 g/mol
LogP0.88
Rot. Bonds6

About 2-[2-(2-chlorophenoxy)ethyl]-6,7-dimethoxyisoquinolin-2-ium chloride

2-[2-(2-chlorophenoxy)ethyl]-6,7-dimethoxyisoquinolin-2-ium chloride (PubChem CID 42998857) has the molecular formula C19H19Cl2NO3 and a molecular weight of 380.27 g/mol. Its IUPAC name is 2-[2-(2-chlorophenoxy)ethyl]-6,7-dimethoxyisoquinolin-2-ium chloride.

Molecular Properties

Compound Name2-[2-(2-chlorophenoxy)ethyl]-6,7-dimethoxyisoquinolin-2-ium chloride
PubChem CID42998857
Molecular FormulaC19H19Cl2NO3
Molecular Weight380.27 g/mol
Exact Mass379.07
IUPAC Name2-[2-(2-chlorophenoxy)ethyl]-6,7-dimethoxyisoquinolin-2-ium chloride
SMILESCOc1cc2cc[n+](CCOc3ccccc3Cl)cc2cc1OC.[Cl-]
InChIInChI=1S/C19H19ClNO3.ClH/c1-22-18-11-14-7-8-21(13-15(14)12-19(18)23-2)9-10-24-17-6-4-3-5-16(17)20;/h3-8,11-13H,9-10H2,1-2H3;1H/q+1;/p-1
InChIKeyUGDPGRGVKWNSJR-UHFFFAOYSA-M
XLogP0.88
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethoxy-2-(naphthalen-1-ylmethyl)isoquinolin-2-ium chloride
CID 42998855
2-[2-(4-chlorophenoxy)ethyl]isoquinolin-2-ium
CID 8828784
2-[2-(3-chlorophenyl)ethyl]-7-methoxyisoquinolin-2-ium-6-ol chloride
CID 52915382
2-[2-(2-chlorophenoxy)ethoxy]-1,3-dimethoxybenzene
CID 2283961
1-chloro-2-methoxybenzene
CID 13011
1-chloro-2-(4-methoxybutoxy)benzene
CID 59339544
5-[1-(2-chlorophenoxy)propan-2-yloxy]-1,2,3-trimethoxybenzene
CID 91335620
4-[(2-chlorophenoxy)methyl]-1,2-dimethoxybenzene
CID 64763618
[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-methoxyphenyl]methanamine
CID 20991995
2-(2-chlorophenoxy)-1-(4-methoxyphenyl)ethanol
CID 117244582
2-(2-chlorophenoxy)ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6271589
N-[2-(2-chlorophenoxy)ethyl]-6-methoxynaphthalene-2-carboxamide
CID 5302938

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenoxy)ethyl]-6,7-dimethoxyisoquinolin-2-ium chloride?
The IUPAC name of 2-[2-(2-chlorophenoxy)ethyl]-6,7-dimethoxyisoquinolin-2-ium chloride (CID 42998857) is 2-[2-(2-chlorophenoxy)ethyl]-6,7-dimethoxyisoquinolin-2-ium chloride.
What is the SMILES notation for 2-[2-(2-chlorophenoxy)ethyl]-6,7-dimethoxyisoquinolin-2-ium chloride?
The canonical SMILES for 2-[2-(2-chlorophenoxy)ethyl]-6,7-dimethoxyisoquinolin-2-ium chloride is COc1cc2cc[n+](CCOc3ccccc3Cl)cc2cc1OC.[Cl-].
What is the InChIKey of 2-[2-(2-chlorophenoxy)ethyl]-6,7-dimethoxyisoquinolin-2-ium chloride?
The InChIKey is UGDPGRGVKWNSJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19ClNO3.ClH/c1-22-18-11-14-7-8-21(13-15(14)12-19(18)23-2)9-10-24-17-6-4-3-5-16(17)20;/h3-8,11-13H,9-10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[2-(2-chlorophenoxy)ethyl]-6,7-dimethoxyisoquinolin-2-ium chloride?
2-[2-(2-chlorophenoxy)ethyl]-6,7-dimethoxyisoquinolin-2-ium chloride has a molecular weight of 380.27 g/mol, XLogP of 0.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenoxy)ethyl]-6,7-dimethoxyisoquinolin-2-ium chloride is sourced from PubChem (CID 42998857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).