3,4,10,11-tetramethoxy-2-naphthalen-1-ylisoquinolino[2,1-b]isoquinolin-7-ium chloride

C31H26ClNO4 — CID 71456821

IUPAC3,4,10,11-tetramethoxy-2-naphthalen-1-ylisoquinolino[2,1-b]isoquinolin-7-ium chloride
SMILESCOc1cc2cc3c4cc(-c5cccc6ccccc56)c(OC)c(OC)c4cc[n+]3cc2cc1OC.[Cl-]
InChIInChI=1S/C31H26NO4.ClH/c1-33-28-15-20-14-27-25-17-26(23-11-7-9-19-8-5-6-10-22(19)23)31(36-4)30(35-3)24(25)12-13-32(27)18-21(20)16-29(28)34-2;/h5-18H,1-4H3;1H/q+1;/p-1
InChIKeyDPCLKLVFVOGZBH-UHFFFAOYSA-M
MW512.01 g/mol
LogP3.59
Rot. Bonds5

About 3,4,10,11-tetramethoxy-2-naphthalen-1-ylisoquinolino[2,1-b]isoquinolin-7-ium chloride

3,4,10,11-tetramethoxy-2-naphthalen-1-ylisoquinolino[2,1-b]isoquinolin-7-ium chloride (PubChem CID 71456821) has the molecular formula C31H26ClNO4 and a molecular weight of 512.01 g/mol. Its IUPAC name is 3,4,10,11-tetramethoxy-2-naphthalen-1-ylisoquinolino[2,1-b]isoquinolin-7-ium chloride.

Molecular Properties

Compound Name3,4,10,11-tetramethoxy-2-naphthalen-1-ylisoquinolino[2,1-b]isoquinolin-7-ium chloride
PubChem CID71456821
Molecular FormulaC31H26ClNO4
Molecular Weight512.01 g/mol
Exact Mass511.16
IUPAC Name3,4,10,11-tetramethoxy-2-naphthalen-1-ylisoquinolino[2,1-b]isoquinolin-7-ium chloride
SMILESCOc1cc2cc3c4cc(-c5cccc6ccccc56)c(OC)c(OC)c4cc[n+]3cc2cc1OC.[Cl-]
InChIInChI=1S/C31H26NO4.ClH/c1-33-28-15-20-14-27-25-17-26(23-11-7-9-19-8-5-6-10-22(19)23)31(36-4)30(35-3)24(25)12-13-32(27)18-21(20)16-29(28)34-2;/h5-18H,1-4H3;1H/q+1;/p-1
InChIKeyDPCLKLVFVOGZBH-UHFFFAOYSA-M
XLogP3.59
TPSA41.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.01
LogP ≤ 53.59
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-naphthalen-1-ylisoquinolino[2,1-b]isoquinolin-7-ium chloride?
The IUPAC name of 3,4,10,11-tetramethoxy-2-naphthalen-1-ylisoquinolino[2,1-b]isoquinolin-7-ium chloride (CID 71456821) is 3,4,10,11-tetramethoxy-2-naphthalen-1-ylisoquinolino[2,1-b]isoquinolin-7-ium chloride.
What is the SMILES notation for 3,4,10,11-tetramethoxy-2-naphthalen-1-ylisoquinolino[2,1-b]isoquinolin-7-ium chloride?
The canonical SMILES for 3,4,10,11-tetramethoxy-2-naphthalen-1-ylisoquinolino[2,1-b]isoquinolin-7-ium chloride is COc1cc2cc3c4cc(-c5cccc6ccccc56)c(OC)c(OC)c4cc[n+]3cc2cc1OC.[Cl-].
What is the InChIKey of 3,4,10,11-tetramethoxy-2-naphthalen-1-ylisoquinolino[2,1-b]isoquinolin-7-ium chloride?
The InChIKey is DPCLKLVFVOGZBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H26NO4.ClH/c1-33-28-15-20-14-27-25-17-26(23-11-7-9-19-8-5-6-10-22(19)23)31(36-4)30(35-3)24(25)12-13-32(27)18-21(20)16-29(28)34-2;/h5-18H,1-4H3;1H/q+1;/p-1.
What are the key properties of 3,4,10,11-tetramethoxy-2-naphthalen-1-ylisoquinolino[2,1-b]isoquinolin-7-ium chloride?
3,4,10,11-tetramethoxy-2-naphthalen-1-ylisoquinolino[2,1-b]isoquinolin-7-ium chloride has a molecular weight of 512.01 g/mol, XLogP of 3.59, 5 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-naphthalen-1-ylisoquinolino[2,1-b]isoquinolin-7-ium chloride is sourced from PubChem (CID 71456821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).