6-methoxy-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7-phenylmethoxy-3,4-dihydroisoquinolin-2-ium chloride

C32H32ClNO4 — CID 44723298

IUPAC6-methoxy-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7-phenylmethoxy-3,4-dihydroisoquinolin-2-ium chloride
SMILESCOc1cc(CC2=[NH+]CCc3cc(OC)c(OCc4ccccc4)cc32)ccc1OCc1ccccc1.[Cl-]
InChIInChI=1S/C32H31NO4.ClH/c1-34-30-18-25(13-14-29(30)36-21-23-9-5-3-6-10-23)17-28-27-20-32(37-22-24-11-7-4-8-12-24)31(35-2)19-26(27)15-16-33-28;/h3-14,18-20H,15-17,21-22H2,1-2H3;1H
InChIKeyCVIJONHKFXTPHH-UHFFFAOYSA-N
MW530.06 g/mol
LogP1.53
Rot. Bonds10

About 6-methoxy-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7-phenylmethoxy-3,4-dihydroisoquinolin-2-ium chloride

6-methoxy-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7-phenylmethoxy-3,4-dihydroisoquinolin-2-ium chloride (PubChem CID 44723298) has the molecular formula C32H32ClNO4 and a molecular weight of 530.06 g/mol. Its IUPAC name is 6-methoxy-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7-phenylmethoxy-3,4-dihydroisoquinolin-2-ium chloride.

Molecular Properties

Compound Name6-methoxy-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7-phenylmethoxy-3,4-dihydroisoquinolin-2-ium chloride
PubChem CID44723298
Molecular FormulaC32H32ClNO4
Molecular Weight530.06 g/mol
Exact Mass529.20
IUPAC Name6-methoxy-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7-phenylmethoxy-3,4-dihydroisoquinolin-2-ium chloride
SMILESCOc1cc(CC2=[NH+]CCc3cc(OC)c(OCc4ccccc4)cc32)ccc1OCc1ccccc1.[Cl-]
InChIInChI=1S/C32H31NO4.ClH/c1-34-30-18-25(13-14-29(30)36-21-23-9-5-3-6-10-23)17-28-27-20-32(37-22-24-11-7-4-8-12-24)31(35-2)19-26(27)15-16-33-28;/h3-14,18-20H,15-17,21-22H2,1-2H3;1H
InChIKeyCVIJONHKFXTPHH-UHFFFAOYSA-N
XLogP1.53
TPSA50.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.06
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7-phenylmethoxy-3,4-dihydroisoquinolin-2-ium chloride?
The IUPAC name of 6-methoxy-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7-phenylmethoxy-3,4-dihydroisoquinolin-2-ium chloride (CID 44723298) is 6-methoxy-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7-phenylmethoxy-3,4-dihydroisoquinolin-2-ium chloride.
What is the SMILES notation for 6-methoxy-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7-phenylmethoxy-3,4-dihydroisoquinolin-2-ium chloride?
The canonical SMILES for 6-methoxy-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7-phenylmethoxy-3,4-dihydroisoquinolin-2-ium chloride is COc1cc(CC2=[NH+]CCc3cc(OC)c(OCc4ccccc4)cc32)ccc1OCc1ccccc1.[Cl-].
What is the InChIKey of 6-methoxy-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7-phenylmethoxy-3,4-dihydroisoquinolin-2-ium chloride?
The InChIKey is CVIJONHKFXTPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO4.ClH/c1-34-30-18-25(13-14-29(30)36-21-23-9-5-3-6-10-23)17-28-27-20-32(37-22-24-11-7-4-8-12-24)31(35-2)19-26(27)15-16-33-28;/h3-14,18-20H,15-17,21-22H2,1-2H3;1H.
What are the key properties of 6-methoxy-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7-phenylmethoxy-3,4-dihydroisoquinolin-2-ium chloride?
6-methoxy-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7-phenylmethoxy-3,4-dihydroisoquinolin-2-ium chloride has a molecular weight of 530.06 g/mol, XLogP of 1.53, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7-phenylmethoxy-3,4-dihydroisoquinolin-2-ium chloride is sourced from PubChem (CID 44723298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).