13-ethyl-2,3,10-trimethoxy-9-[(4-phenylmethoxyphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide

C36H36INO5 — CID 44572130

IUPAC13-ethyl-2,3,10-trimethoxy-9-[(4-phenylmethoxyphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide
SMILESCCc1c2[n+](cc3c(OCc4ccc(OCc5ccccc5)cc4)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[I-]
InChIInChI=1S/C36H36NO5.HI/c1-5-28-29-15-16-32(38-2)36(42-23-25-11-13-27(14-12-25)41-22-24-9-7-6-8-10-24)31(29)21-37-18-17-26-19-33(39-3)34(40-4)20-30(26)35(28)37;/h6-16,19-21H,5,17-18,22-23H2,1-4H3;1H/q+1;/p-1
InChIKeyHFNBMYWDQJLWCM-UHFFFAOYSA-M
MW689.59 g/mol
LogP4.10
Rot. Bonds10

About 13-ethyl-2,3,10-trimethoxy-9-[(4-phenylmethoxyphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide

13-ethyl-2,3,10-trimethoxy-9-[(4-phenylmethoxyphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide (PubChem CID 44572130) has the molecular formula C36H36INO5 and a molecular weight of 689.59 g/mol. Its IUPAC name is 13-ethyl-2,3,10-trimethoxy-9-[(4-phenylmethoxyphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide.

Molecular Properties

Compound Name13-ethyl-2,3,10-trimethoxy-9-[(4-phenylmethoxyphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide
PubChem CID44572130
Molecular FormulaC36H36INO5
Molecular Weight689.59 g/mol
Exact Mass689.16
IUPAC Name13-ethyl-2,3,10-trimethoxy-9-[(4-phenylmethoxyphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide
SMILESCCc1c2[n+](cc3c(OCc4ccc(OCc5ccccc5)cc4)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[I-]
InChIInChI=1S/C36H36NO5.HI/c1-5-28-29-15-16-32(38-2)36(42-23-25-11-13-27(14-12-25)41-22-24-9-7-6-8-10-24)31(29)21-37-18-17-26-19-33(39-3)34(40-4)20-30(26)35(28)37;/h6-16,19-21H,5,17-18,22-23H2,1-4H3;1H/q+1;/p-1
InChIKeyHFNBMYWDQJLWCM-UHFFFAOYSA-M
XLogP4.10
TPSA50.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.59
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13-ethyl-2,3,10-trimethoxy-9-[(4-phenylmethoxyphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13-ethyl-2,3,10-trimethoxy-9-[(4-phenylmethoxyphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide?
The IUPAC name of 13-ethyl-2,3,10-trimethoxy-9-[(4-phenylmethoxyphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide (CID 44572130) is 13-ethyl-2,3,10-trimethoxy-9-[(4-phenylmethoxyphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide.
What is the SMILES notation for 13-ethyl-2,3,10-trimethoxy-9-[(4-phenylmethoxyphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide?
The canonical SMILES for 13-ethyl-2,3,10-trimethoxy-9-[(4-phenylmethoxyphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide is CCc1c2[n+](cc3c(OCc4ccc(OCc5ccccc5)cc4)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[I-].
What is the InChIKey of 13-ethyl-2,3,10-trimethoxy-9-[(4-phenylmethoxyphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide?
The InChIKey is HFNBMYWDQJLWCM-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H36NO5.HI/c1-5-28-29-15-16-32(38-2)36(42-23-25-11-13-27(14-12-25)41-22-24-9-7-6-8-10-24)31(29)21-37-18-17-26-19-33(39-3)34(40-4)20-30(26)35(28)37;/h6-16,19-21H,5,17-18,22-23H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 13-ethyl-2,3,10-trimethoxy-9-[(4-phenylmethoxyphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide?
13-ethyl-2,3,10-trimethoxy-9-[(4-phenylmethoxyphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide has a molecular weight of 689.59 g/mol, XLogP of 4.10, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethyl-2,3,10-trimethoxy-9-[(4-phenylmethoxyphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide is sourced from PubChem (CID 44572130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).