1-butan-2-yl-8-methoxy-5-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]quinolin-1-ium

C41H34N3O+ — CID 123285533

About 1-butan-2-yl-8-methoxy-5-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]quinolin-1-ium

1-butan-2-yl-8-methoxy-5-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]quinolin-1-ium (PubChem CID 123285533) has the molecular formula C41H34N3O+ and a molecular weight of 584.74 g/mol. Its IUPAC name is 1-butan-2-yl-8-methoxy-5-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]quinolin-1-ium.

Molecular Properties

• Compound Name: 1-butan-2-yl-8-methoxy-5-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]quinolin-1-ium
• PubChem CID: 123285533
• Molecular Formula: C41H34N3O+
• Molecular Weight: 584.74 g/mol
• Exact Mass: 584.27
• IUPAC Name: 1-butan-2-yl-8-methoxy-5-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]quinolin-1-ium
• SMILES: CCC(C)[n+]1cccc2c(-c3c4ccccc4c(-c4nc5ccccc5n4-c4ccccc4)c4ccccc34)ccc(OC)c21
• InChI: InChI=1S/C41H34N3O/c1-4-27(2)43-26-14-21-34-33(24-25-37(45-3)40(34)43)38-29-17-8-10-19-31(29)39(32-20-11-9-18-30(32)38)41-42-35-22-12-13-23-36(35)44(41)28-15-6-5-7-16-28/h5-27H,4H2,1-3H3/q+1
• InChIKey: BQTRRKJJPLDTLS-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 30.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.74
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-8-methoxy-5-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]quinolin-1-ium?

The IUPAC name of 1-butan-2-yl-8-methoxy-5-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]quinolin-1-ium (CID 123285533) is 1-butan-2-yl-8-methoxy-5-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]quinolin-1-ium.

What is the SMILES notation for 1-butan-2-yl-8-methoxy-5-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]quinolin-1-ium?

The canonical SMILES for 1-butan-2-yl-8-methoxy-5-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]quinolin-1-ium is CCC(C)[n+]1cccc2c(-c3c4ccccc4c(-c4nc5ccccc5n4-c4ccccc4)c4ccccc34)ccc(OC)c21.

What is the InChIKey of 1-butan-2-yl-8-methoxy-5-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]quinolin-1-ium?

The InChIKey is BQTRRKJJPLDTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N3O/c1-4-27(2)43-26-14-21-34-33(24-25-37(45-3)40(34)43)38-29-17-8-10-19-31(29)39(32-20-11-9-18-30(32)38)41-42-35-22-12-13-23-36(35)44(41)28-15-6-5-7-16-28/h5-27H,4H2,1-3H3/q+1.

What are the key properties of 1-butan-2-yl-8-methoxy-5-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]quinolin-1-ium?

1-butan-2-yl-8-methoxy-5-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]quinolin-1-ium has a molecular weight of 584.74 g/mol, XLogP of 10.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-8-methoxy-5-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]quinolin-1-ium is sourced from PubChem (CID 123285533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).