3,4,10,11-tetramethoxy-2-(4-phenylphenyl)-8-propan-2-ylisoquinolino[2,1-b]isoquinolin-7-ium

C36H34NO4+ — CID 71455031

IUPAC3,4,10,11-tetramethoxy-2-(4-phenylphenyl)-8-propan-2-ylisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCOc1cc2cc3c4cc(-c5ccc(-c6ccccc6)cc5)c(OC)c(OC)c4cc[n+]3c(C(C)C)c2cc1OC
InChIInChI=1S/C36H34NO4/c1-22(2)34-28-21-33(39-4)32(38-3)19-26(28)18-31-30-20-29(36(41-6)35(40-5)27(30)16-17-37(31)34)25-14-12-24(13-15-25)23-10-8-7-9-11-23/h7-22H,1-6H3/q+1
InChIKeyUBGSWUKLLJMRCX-UHFFFAOYSA-N
MW544.67 g/mol
LogP8.22
Rot. Bonds7

About 3,4,10,11-tetramethoxy-2-(4-phenylphenyl)-8-propan-2-ylisoquinolino[2,1-b]isoquinolin-7-ium

3,4,10,11-tetramethoxy-2-(4-phenylphenyl)-8-propan-2-ylisoquinolino[2,1-b]isoquinolin-7-ium (PubChem CID 71455031) has the molecular formula C36H34NO4+ and a molecular weight of 544.67 g/mol. Its IUPAC name is 3,4,10,11-tetramethoxy-2-(4-phenylphenyl)-8-propan-2-ylisoquinolino[2,1-b]isoquinolin-7-ium.

Molecular Properties

Compound Name3,4,10,11-tetramethoxy-2-(4-phenylphenyl)-8-propan-2-ylisoquinolino[2,1-b]isoquinolin-7-ium
PubChem CID71455031
Molecular FormulaC36H34NO4+
Molecular Weight544.67 g/mol
Exact Mass544.25
IUPAC Name3,4,10,11-tetramethoxy-2-(4-phenylphenyl)-8-propan-2-ylisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCOc1cc2cc3c4cc(-c5ccc(-c6ccccc6)cc5)c(OC)c(OC)c4cc[n+]3c(C(C)C)c2cc1OC
InChIInChI=1S/C36H34NO4/c1-22(2)34-28-21-33(39-4)32(38-3)19-26(28)18-31-30-20-29(36(41-6)35(40-5)27(30)16-17-37(31)34)25-14-12-24(13-15-25)23-10-8-7-9-11-23/h7-22H,1-6H3/q+1
InChIKeyUBGSWUKLLJMRCX-UHFFFAOYSA-N
XLogP8.22
TPSA41.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.67
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,10,11-tetramethoxy-2-(4-phenylphenyl)-8-propan-2-ylisoquinolino[2,1-b]isoquinolin-7-ium?
The IUPAC name of 3,4,10,11-tetramethoxy-2-(4-phenylphenyl)-8-propan-2-ylisoquinolino[2,1-b]isoquinolin-7-ium (CID 71455031) is 3,4,10,11-tetramethoxy-2-(4-phenylphenyl)-8-propan-2-ylisoquinolino[2,1-b]isoquinolin-7-ium.
What is the SMILES notation for 3,4,10,11-tetramethoxy-2-(4-phenylphenyl)-8-propan-2-ylisoquinolino[2,1-b]isoquinolin-7-ium?
The canonical SMILES for 3,4,10,11-tetramethoxy-2-(4-phenylphenyl)-8-propan-2-ylisoquinolino[2,1-b]isoquinolin-7-ium is COc1cc2cc3c4cc(-c5ccc(-c6ccccc6)cc5)c(OC)c(OC)c4cc[n+]3c(C(C)C)c2cc1OC.
What is the InChIKey of 3,4,10,11-tetramethoxy-2-(4-phenylphenyl)-8-propan-2-ylisoquinolino[2,1-b]isoquinolin-7-ium?
The InChIKey is UBGSWUKLLJMRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34NO4/c1-22(2)34-28-21-33(39-4)32(38-3)19-26(28)18-31-30-20-29(36(41-6)35(40-5)27(30)16-17-37(31)34)25-14-12-24(13-15-25)23-10-8-7-9-11-23/h7-22H,1-6H3/q+1.
What are the key properties of 3,4,10,11-tetramethoxy-2-(4-phenylphenyl)-8-propan-2-ylisoquinolino[2,1-b]isoquinolin-7-ium?
3,4,10,11-tetramethoxy-2-(4-phenylphenyl)-8-propan-2-ylisoquinolino[2,1-b]isoquinolin-7-ium has a molecular weight of 544.67 g/mol, XLogP of 8.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,10,11-tetramethoxy-2-(4-phenylphenyl)-8-propan-2-ylisoquinolino[2,1-b]isoquinolin-7-ium is sourced from PubChem (CID 71455031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).