6-methoxy-2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)-3,4-dihydroisoquinolin-2-ium chloride

C30H28ClNO3 — CID 22013944

IUPAC6-methoxy-2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)-3,4-dihydroisoquinolin-2-ium chloride
SMILESCOc1ccc([N+]2=C(c3ccc(OCc4ccccc4)cc3)c3ccc(OC)cc3CC2)cc1.[Cl-]
InChIInChI=1S/C30H28NO3.ClH/c1-32-26-14-10-25(11-15-26)31-19-18-24-20-28(33-2)16-17-29(24)30(31)23-8-12-27(13-9-23)34-21-22-6-4-3-5-7-22;/h3-17,20H,18-19,21H2,1-2H3;1H/q+1;/p-1
InChIKeyGFGXVUAKLKAZBY-UHFFFAOYSA-M
MW486.01 g/mol
LogP3.02
Rot. Bonds7

About 6-methoxy-2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)-3,4-dihydroisoquinolin-2-ium chloride

6-methoxy-2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)-3,4-dihydroisoquinolin-2-ium chloride (PubChem CID 22013944) has the molecular formula C30H28ClNO3 and a molecular weight of 486.01 g/mol. Its IUPAC name is 6-methoxy-2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)-3,4-dihydroisoquinolin-2-ium chloride.

Molecular Properties

Compound Name6-methoxy-2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)-3,4-dihydroisoquinolin-2-ium chloride
PubChem CID22013944
Molecular FormulaC30H28ClNO3
Molecular Weight486.01 g/mol
Exact Mass485.18
IUPAC Name6-methoxy-2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)-3,4-dihydroisoquinolin-2-ium chloride
SMILESCOc1ccc([N+]2=C(c3ccc(OCc4ccccc4)cc3)c3ccc(OC)cc3CC2)cc1.[Cl-]
InChIInChI=1S/C30H28NO3.ClH/c1-32-26-14-10-25(11-15-26)31-19-18-24-20-28(33-2)16-17-29(24)30(31)23-8-12-27(13-9-23)34-21-22-6-4-3-5-7-22;/h3-17,20H,18-19,21H2,1-2H3;1H/q+1;/p-1
InChIKeyGFGXVUAKLKAZBY-UHFFFAOYSA-M
XLogP3.02
TPSA30.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.01
LogP ≤ 53.02
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

2-bromo-4-methoxy-1-(4-phenylmethoxyphenyl)benzene
CID 91451800
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
10,11-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
CID 45483315
2,6-bis(4-methoxyphenyl)-4-(4-phenylmethoxyphenyl)pyridine
CID 132564654
3,6-bis(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)pyridine
CID 18923794
4-methyl-7-phenylmethoxy-1,2-dihydronaphthalene
CID 23121671
(3S)-2-benzyl-3-butyl-1-(4-iodophenyl)-6-methoxy-3,4-dihydroisoquinolin-2-ium
CID 171054015
6-[(4-methoxyphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 54107064
2-ethoxy-4-methoxy-1-[4-[(4-methoxyphenyl)methoxy]phenyl]benzene
CID 170021293
3-bromo-4-(4-methoxysulfanylphenyl)-7-phenylmethoxy-1,2-dihydronaphthalene
CID 134579928
6-(4-phenylmethoxyphenoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 101422030
6-methoxy-1-methyl-2-(4-methylphenyl)-1-(4-phenylmethoxyphenyl)-3,4-dihydroisoquinoline
CID 11123214

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)-3,4-dihydroisoquinolin-2-ium chloride?
The IUPAC name of 6-methoxy-2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)-3,4-dihydroisoquinolin-2-ium chloride (CID 22013944) is 6-methoxy-2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)-3,4-dihydroisoquinolin-2-ium chloride.
What is the SMILES notation for 6-methoxy-2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)-3,4-dihydroisoquinolin-2-ium chloride?
The canonical SMILES for 6-methoxy-2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)-3,4-dihydroisoquinolin-2-ium chloride is COc1ccc([N+]2=C(c3ccc(OCc4ccccc4)cc3)c3ccc(OC)cc3CC2)cc1.[Cl-].
What is the InChIKey of 6-methoxy-2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)-3,4-dihydroisoquinolin-2-ium chloride?
The InChIKey is GFGXVUAKLKAZBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H28NO3.ClH/c1-32-26-14-10-25(11-15-26)31-19-18-24-20-28(33-2)16-17-29(24)30(31)23-8-12-27(13-9-23)34-21-22-6-4-3-5-7-22;/h3-17,20H,18-19,21H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 6-methoxy-2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)-3,4-dihydroisoquinolin-2-ium chloride?
6-methoxy-2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)-3,4-dihydroisoquinolin-2-ium chloride has a molecular weight of 486.01 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)-3,4-dihydroisoquinolin-2-ium chloride is sourced from PubChem (CID 22013944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).