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

C35H34INO4 — CID 44572132

IUPAC13-ethyl-2,3,10-trimethoxy-9-[(4-phenylphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide
SMILESCCc1c2[n+](cc3c(OCc4ccc(-c5ccccc5)cc4)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[I-]
InChIInChI=1S/C35H34NO4.HI/c1-5-27-28-15-16-31(37-2)35(40-22-23-11-13-25(14-12-23)24-9-7-6-8-10-24)30(28)21-36-18-17-26-19-32(38-3)33(39-4)20-29(26)34(27)36;/h6-16,19-21H,5,17-18,22H2,1-4H3;1H/q+1;/p-1
InChIKeyXMAQYGSYOKBWQQ-UHFFFAOYSA-M
MW659.56 g/mol
LogP4.19
Rot. Bonds8

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

13-ethyl-2,3,10-trimethoxy-9-[(4-phenylphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide (PubChem CID 44572132) has the molecular formula C35H34INO4 and a molecular weight of 659.56 g/mol. Its IUPAC name is 13-ethyl-2,3,10-trimethoxy-9-[(4-phenylphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide.

Molecular Properties

Compound Name13-ethyl-2,3,10-trimethoxy-9-[(4-phenylphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide
PubChem CID44572132
Molecular FormulaC35H34INO4
Molecular Weight659.56 g/mol
Exact Mass659.15
IUPAC Name13-ethyl-2,3,10-trimethoxy-9-[(4-phenylphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide
SMILESCCc1c2[n+](cc3c(OCc4ccc(-c5ccccc5)cc4)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[I-]
InChIInChI=1S/C35H34NO4.HI/c1-5-27-28-15-16-31(37-2)35(40-22-23-11-13-25(14-12-23)24-9-7-6-8-10-24)30(28)21-36-18-17-26-19-32(38-3)33(39-4)20-29(26)34(27)36;/h6-16,19-21H,5,17-18,22H2,1-4H3;1H/q+1;/p-1
InChIKeyXMAQYGSYOKBWQQ-UHFFFAOYSA-M
XLogP4.19
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.56
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-ethyl-2,3,10-trimethoxy-9-[(4-phenylphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide?
The IUPAC name of 13-ethyl-2,3,10-trimethoxy-9-[(4-phenylphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide (CID 44572132) is 13-ethyl-2,3,10-trimethoxy-9-[(4-phenylphenyl)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-phenylphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide?
The canonical SMILES for 13-ethyl-2,3,10-trimethoxy-9-[(4-phenylphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide is CCc1c2[n+](cc3c(OCc4ccc(-c5ccccc5)cc4)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[I-].
What is the InChIKey of 13-ethyl-2,3,10-trimethoxy-9-[(4-phenylphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide?
The InChIKey is XMAQYGSYOKBWQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H34NO4.HI/c1-5-27-28-15-16-31(37-2)35(40-22-23-11-13-25(14-12-23)24-9-7-6-8-10-24)30(28)21-36-18-17-26-19-32(38-3)33(39-4)20-29(26)34(27)36;/h6-16,19-21H,5,17-18,22H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 13-ethyl-2,3,10-trimethoxy-9-[(4-phenylphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide?
13-ethyl-2,3,10-trimethoxy-9-[(4-phenylphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide has a molecular weight of 659.56 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethyl-2,3,10-trimethoxy-9-[(4-phenylphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide is sourced from PubChem (CID 44572132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).