8-[[5-[[6-(2-bicyclo[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid

C41H41AlN4O9S2 — CID 21051657

About 8-[[5-[[6-(2-bicyclo[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid

8-[[5-[[6-(2-bicyclo[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid (PubChem CID 21051657) has the molecular formula C41H41AlN4O9S2 and a molecular weight of 824.91 g/mol. Its IUPAC name is 8-[[5-[[6-(2-bicyclo[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid.

Molecular Properties

• Compound Name: 8-[[5-[[6-(2-bicyclo[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid
• PubChem CID: 21051657
• Molecular Formula: C41H41AlN4O9S2
• Molecular Weight: 824.91 g/mol
• Exact Mass: 824.21
• IUPAC Name: 8-[[5-[[6-(2-bicyclo[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid
• SMILES: O=S(=O)(O)c1ccc(O[Al](Oc2ccc(CNCCCCCCC3CC4C=CC3C4)c3cccnc23)Oc2ccc(S(=O)(=O)O)c3cccnc23)c2ncccc12
• InChI: InChI=1S/C23H30N2O.2C9H7NO4S.Al/c26-22-11-10-20(21-7-5-13-25-23(21)22)16-24-12-4-2-1-3-6-18-14-17-8-9-19(18)15-17;2*11-7-3-4-8(15(12,13)14)6-2-1-5-10-9(6)7;/h5,7-11,13,17-19,24,26H,1-4,6,12,14-16H2;2*1-5,11H,(H,12,13,14);/q;;;+3/p-3
• InChIKey: JJEMVDLTKPBRIV-UHFFFAOYSA-K
• XLogP: 7.60
• TPSA: 187.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.91
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[[5-[[6-(2-bicyclo[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid?

The IUPAC name of 8-[[5-[[6-(2-bicyclo[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid (CID 21051657) is 8-[[5-[[6-(2-bicyclo[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid.

What is the SMILES notation for 8-[[5-[[6-(2-bicyclo[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid?

The canonical SMILES for 8-[[5-[[6-(2-bicyclo[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid is O=S(=O)(O)c1ccc(O[Al](Oc2ccc(CNCCCCCCC3CC4C=CC3C4)c3cccnc23)Oc2ccc(S(=O)(=O)O)c3cccnc23)c2ncccc12.

What is the InChIKey of 8-[[5-[[6-(2-bicyclo[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid?

The InChIKey is JJEMVDLTKPBRIV-UHFFFAOYSA-K. The full InChI is InChI=1S/C23H30N2O.2C9H7NO4S.Al/c26-22-11-10-20(21-7-5-13-25-23(21)22)16-24-12-4-2-1-3-6-18-14-17-8-9-19(18)15-17;2*11-7-3-4-8(15(12,13)14)6-2-1-5-10-9(6)7;/h5,7-11,13,17-19,24,26H,1-4,6,12,14-16H2;2*1-5,11H,(H,12,13,14);/q;;;+3/p-3.

What are the key properties of 8-[[5-[[6-(2-bicyclo[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid?

8-[[5-[[6-(2-bicyclo[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid has a molecular weight of 824.91 g/mol, XLogP of 7.60, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[5-[[6-(2-bicyclo[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid is sourced from PubChem (CID 21051657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).