[4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl] hypobromite chloride

C18H18Br2ClNO4 — CID 53297788

IUPAC[4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl] hypobromite chloride
SMILESCOc1cc(CC2=[NH+]CCc3cc(OC)c(OBr)cc32)ccc1OBr.[Cl-]
InChIInChI=1S/C18H17Br2NO4.ClH/c1-22-16-8-11(3-4-15(16)24-19)7-14-13-10-18(25-20)17(23-2)9-12(13)5-6-21-14;/h3-4,8-10H,5-7H2,1-2H3;1H
InChIKeySCYGVNDNLZEZIG-UHFFFAOYSA-N
MW507.61 g/mol
LogP-0.25
Rot. Bonds6

About [4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl] hypobromite chloride

[4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl] hypobromite chloride (PubChem CID 53297788) has the molecular formula C18H18Br2ClNO4 and a molecular weight of 507.61 g/mol. Its IUPAC name is [4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl] hypobromite chloride.

Molecular Properties

Compound Name[4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl] hypobromite chloride
PubChem CID53297788
Molecular FormulaC18H18Br2ClNO4
Molecular Weight507.61 g/mol
Exact Mass504.93
IUPAC Name[4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl] hypobromite chloride
SMILESCOc1cc(CC2=[NH+]CCc3cc(OC)c(OBr)cc32)ccc1OBr.[Cl-]
InChIInChI=1S/C18H17Br2NO4.ClH/c1-22-16-8-11(3-4-15(16)24-19)7-14-13-10-18(25-20)17(23-2)9-12(13)5-6-21-14;/h3-4,8-10H,5-7H2,1-2H3;1H
InChIKeySCYGVNDNLZEZIG-UHFFFAOYSA-N
XLogP-0.25
TPSA50.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl] hypobromite chloride?
The IUPAC name of [4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl] hypobromite chloride (CID 53297788) is [4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl] hypobromite chloride.
What is the SMILES notation for [4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl] hypobromite chloride?
The canonical SMILES for [4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl] hypobromite chloride is COc1cc(CC2=[NH+]CCc3cc(OC)c(OBr)cc32)ccc1OBr.[Cl-].
What is the InChIKey of [4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl] hypobromite chloride?
The InChIKey is SCYGVNDNLZEZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Br2NO4.ClH/c1-22-16-8-11(3-4-15(16)24-19)7-14-13-10-18(25-20)17(23-2)9-12(13)5-6-21-14;/h3-4,8-10H,5-7H2,1-2H3;1H.
What are the key properties of [4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl] hypobromite chloride?
[4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl] hypobromite chloride has a molecular weight of 507.61 g/mol, XLogP of -0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl] hypobromite chloride is sourced from PubChem (CID 53297788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).