9,10-dimethoxy-2,3-bis(phenylmethoxy)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide

C33H30BrNO4 — CID 25194028

IUPAC9,10-dimethoxy-2,3-bis(phenylmethoxy)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide
SMILESCOc1ccc2cc3[n+](cc2c1OC)CCc1cc(OCc2ccccc2)c(OCc2ccccc2)cc1-3.[Br-]
InChIInChI=1S/C33H30NO4.BrH/c1-35-30-14-13-25-17-29-27-19-32(38-22-24-11-7-4-8-12-24)31(37-21-23-9-5-3-6-10-23)18-26(27)15-16-34(29)20-28(25)33(30)36-2;/h3-14,17-20H,15-16,21-22H2,1-2H3;1H/q+1;/p-1
InChIKeyONFLOWLHWHEFQE-UHFFFAOYSA-M
MW584.51 g/mol
LogP3.53
Rot. Bonds8

About 9,10-dimethoxy-2,3-bis(phenylmethoxy)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide

9,10-dimethoxy-2,3-bis(phenylmethoxy)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide (PubChem CID 25194028) has the molecular formula C33H30BrNO4 and a molecular weight of 584.51 g/mol. Its IUPAC name is 9,10-dimethoxy-2,3-bis(phenylmethoxy)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide.

Molecular Properties

Compound Name9,10-dimethoxy-2,3-bis(phenylmethoxy)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide
PubChem CID25194028
Molecular FormulaC33H30BrNO4
Molecular Weight584.51 g/mol
Exact Mass583.14
IUPAC Name9,10-dimethoxy-2,3-bis(phenylmethoxy)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide
SMILESCOc1ccc2cc3[n+](cc2c1OC)CCc1cc(OCc2ccccc2)c(OCc2ccccc2)cc1-3.[Br-]
InChIInChI=1S/C33H30NO4.BrH/c1-35-30-14-13-25-17-29-27-19-32(38-22-24-11-7-4-8-12-24)31(37-21-23-9-5-3-6-10-23)18-26(27)15-16-34(29)20-28(25)33(30)36-2;/h3-14,17-20H,15-16,21-22H2,1-2H3;1H/q+1;/p-1
InChIKeyONFLOWLHWHEFQE-UHFFFAOYSA-M
XLogP3.53
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.51
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,10-dimethoxy-2,3-bis(phenylmethoxy)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide?
The IUPAC name of 9,10-dimethoxy-2,3-bis(phenylmethoxy)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide (CID 25194028) is 9,10-dimethoxy-2,3-bis(phenylmethoxy)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide.
What is the SMILES notation for 9,10-dimethoxy-2,3-bis(phenylmethoxy)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide?
The canonical SMILES for 9,10-dimethoxy-2,3-bis(phenylmethoxy)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide is COc1ccc2cc3[n+](cc2c1OC)CCc1cc(OCc2ccccc2)c(OCc2ccccc2)cc1-3.[Br-].
What is the InChIKey of 9,10-dimethoxy-2,3-bis(phenylmethoxy)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide?
The InChIKey is ONFLOWLHWHEFQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H30NO4.BrH/c1-35-30-14-13-25-17-29-27-19-32(38-22-24-11-7-4-8-12-24)31(37-21-23-9-5-3-6-10-23)18-26(27)15-16-34(29)20-28(25)33(30)36-2;/h3-14,17-20H,15-16,21-22H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 9,10-dimethoxy-2,3-bis(phenylmethoxy)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide?
9,10-dimethoxy-2,3-bis(phenylmethoxy)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide has a molecular weight of 584.51 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethoxy-2,3-bis(phenylmethoxy)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide is sourced from PubChem (CID 25194028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).