6,7-bis(4-methoxyphenyl)isoquinolino[2,1-a]quinoxalin-5-ium

C30H23N2O2+ — CID 177460796

IUPAC6,7-bis(4-methoxyphenyl)isoquinolino[2,1-a]quinoxalin-5-ium
SMILESCOc1ccc(-c2c(-c3ccc(OC)cc3)[n+]3c4ccccc4ncc3c3ccccc23)cc1
InChIInChI=1S/C30H23N2O2/c1-33-22-15-11-20(12-16-22)29-25-8-4-3-7-24(25)28-19-31-26-9-5-6-10-27(26)32(28)30(29)21-13-17-23(34-2)18-14-21/h3-19H,1-2H3/q+1
InChIKeyRLAPMLKMYNKTMZ-UHFFFAOYSA-N
MW443.53 g/mol
LogP6.48
Rot. Bonds4

About 6,7-bis(4-methoxyphenyl)isoquinolino[2,1-a]quinoxalin-5-ium

6,7-bis(4-methoxyphenyl)isoquinolino[2,1-a]quinoxalin-5-ium (PubChem CID 177460796) has the molecular formula C30H23N2O2+ and a molecular weight of 443.53 g/mol. Its IUPAC name is 6,7-bis(4-methoxyphenyl)isoquinolino[2,1-a]quinoxalin-5-ium.

Molecular Properties

Compound Name6,7-bis(4-methoxyphenyl)isoquinolino[2,1-a]quinoxalin-5-ium
PubChem CID177460796
Molecular FormulaC30H23N2O2+
Molecular Weight443.53 g/mol
Exact Mass443.18
IUPAC Name6,7-bis(4-methoxyphenyl)isoquinolino[2,1-a]quinoxalin-5-ium
SMILESCOc1ccc(-c2c(-c3ccc(OC)cc3)[n+]3c4ccccc4ncc3c3ccccc23)cc1
InChIInChI=1S/C30H23N2O2/c1-33-22-15-11-20(12-16-22)29-25-8-4-3-7-24(25)28-19-31-26-9-5-6-10-27(26)32(28)30(29)21-13-17-23(34-2)18-14-21/h3-19H,1-2H3/q+1
InChIKeyRLAPMLKMYNKTMZ-UHFFFAOYSA-N
XLogP6.48
TPSA35.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(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 6,7-bis(4-methoxyphenyl)isoquinolino[2,1-a]quinoxalin-5-ium?
The IUPAC name of 6,7-bis(4-methoxyphenyl)isoquinolino[2,1-a]quinoxalin-5-ium (CID 177460796) is 6,7-bis(4-methoxyphenyl)isoquinolino[2,1-a]quinoxalin-5-ium.
What is the SMILES notation for 6,7-bis(4-methoxyphenyl)isoquinolino[2,1-a]quinoxalin-5-ium?
The canonical SMILES for 6,7-bis(4-methoxyphenyl)isoquinolino[2,1-a]quinoxalin-5-ium is COc1ccc(-c2c(-c3ccc(OC)cc3)[n+]3c4ccccc4ncc3c3ccccc23)cc1.
What is the InChIKey of 6,7-bis(4-methoxyphenyl)isoquinolino[2,1-a]quinoxalin-5-ium?
The InChIKey is RLAPMLKMYNKTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N2O2/c1-33-22-15-11-20(12-16-22)29-25-8-4-3-7-24(25)28-19-31-26-9-5-6-10-27(26)32(28)30(29)21-13-17-23(34-2)18-14-21/h3-19H,1-2H3/q+1.
What are the key properties of 6,7-bis(4-methoxyphenyl)isoquinolino[2,1-a]quinoxalin-5-ium?
6,7-bis(4-methoxyphenyl)isoquinolino[2,1-a]quinoxalin-5-ium has a molecular weight of 443.53 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis(4-methoxyphenyl)isoquinolino[2,1-a]quinoxalin-5-ium is sourced from PubChem (CID 177460796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).