2-[4-[4-(6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium-2-yl)phenyl]phenyl]-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium

C38H38N2O4+2 — CID 24762224

IUPAC2-[4-[4-(6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium-2-yl)phenyl]phenyl]-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium
SMILESCOc1cc(OC)c2c(C)[n+](-c3ccc(-c4ccc(-[n+]5c(C)cc6cc(OC)cc(OC)c6c5C)cc4)cc3)c(C)cc2c1
InChIInChI=1S/C38H38N2O4/c1-23-17-29-19-33(41-5)21-35(43-7)37(29)25(3)39(23)31-13-9-27(10-14-31)28-11-15-32(16-12-28)40-24(2)18-30-20-34(42-6)22-36(44-8)38(30)26(40)4/h9-22H,1-8H3/q+2
InChIKeyKBPIMZSTTHOKGU-UHFFFAOYSA-N
MW586.73 g/mol
LogP7.48
Rot. Bonds7

About 2-[4-[4-(6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium-2-yl)phenyl]phenyl]-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium

2-[4-[4-(6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium-2-yl)phenyl]phenyl]-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium (PubChem CID 24762224) has the molecular formula C38H38N2O4+2 and a molecular weight of 586.73 g/mol. Its IUPAC name is 2-[4-[4-(6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium-2-yl)phenyl]phenyl]-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium.

Molecular Properties

Compound Name2-[4-[4-(6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium-2-yl)phenyl]phenyl]-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium
PubChem CID24762224
Molecular FormulaC38H38N2O4+2
Molecular Weight586.73 g/mol
Exact Mass586.28
IUPAC Name2-[4-[4-(6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium-2-yl)phenyl]phenyl]-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium
SMILESCOc1cc(OC)c2c(C)[n+](-c3ccc(-c4ccc(-[n+]5c(C)cc6cc(OC)cc(OC)c6c5C)cc4)cc3)c(C)cc2c1
InChIInChI=1S/C38H38N2O4/c1-23-17-29-19-33(41-5)21-35(43-7)37(29)25(3)39(23)31-13-9-27(10-14-31)28-11-15-32(16-12-28)40-24(2)18-30-20-34(42-6)22-36(44-8)38(30)26(40)4/h9-22H,1-8H3/q+2
InChIKeyKBPIMZSTTHOKGU-UHFFFAOYSA-N
XLogP7.48
TPSA44.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.73
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium-2-yl)phenyl]phenyl]-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium?
The IUPAC name of 2-[4-[4-(6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium-2-yl)phenyl]phenyl]-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium (CID 24762224) is 2-[4-[4-(6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium-2-yl)phenyl]phenyl]-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium.
What is the SMILES notation for 2-[4-[4-(6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium-2-yl)phenyl]phenyl]-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium?
The canonical SMILES for 2-[4-[4-(6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium-2-yl)phenyl]phenyl]-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium is COc1cc(OC)c2c(C)[n+](-c3ccc(-c4ccc(-[n+]5c(C)cc6cc(OC)cc(OC)c6c5C)cc4)cc3)c(C)cc2c1.
What is the InChIKey of 2-[4-[4-(6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium-2-yl)phenyl]phenyl]-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium?
The InChIKey is KBPIMZSTTHOKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N2O4/c1-23-17-29-19-33(41-5)21-35(43-7)37(29)25(3)39(23)31-13-9-27(10-14-31)28-11-15-32(16-12-28)40-24(2)18-30-20-34(42-6)22-36(44-8)38(30)26(40)4/h9-22H,1-8H3/q+2.
What are the key properties of 2-[4-[4-(6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium-2-yl)phenyl]phenyl]-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium?
2-[4-[4-(6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium-2-yl)phenyl]phenyl]-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium has a molecular weight of 586.73 g/mol, XLogP of 7.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium-2-yl)phenyl]phenyl]-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium is sourced from PubChem (CID 24762224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).