6-amino-5-(4-bromophenyl)sulfonyl-7-hexyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one

C23H24BrN4O3S+ — CID 2000170

About 6-amino-5-(4-bromophenyl)sulfonyl-7-hexyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one

6-amino-5-(4-bromophenyl)sulfonyl-7-hexyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one (PubChem CID 2000170) has the molecular formula C23H24BrN4O3S+ and a molecular weight of 516.44 g/mol. Its IUPAC name is 6-amino-5-(4-bromophenyl)sulfonyl-7-hexyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one.

Molecular Properties

• Compound Name: 6-amino-5-(4-bromophenyl)sulfonyl-7-hexyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one
• PubChem CID: 2000170
• Molecular Formula: C23H24BrN4O3S+
• Molecular Weight: 516.44 g/mol
• Exact Mass: 515.07
• IUPAC Name: 6-amino-5-(4-bromophenyl)sulfonyl-7-hexyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one
• SMILES: CCCCCC[n+]1c(N)c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3ccccc3nc21
• InChI: InChI=1S/C23H23BrN4O3S/c1-2-3-4-6-14-28-21(25)19(32(30,31)17-11-9-16(24)10-12-17)15-18-22(28)26-20-8-5-7-13-27(20)23(18)29/h5,7-13,15,25H,2-4,6,14H2,1H3/p+1
• InChIKey: UEDUQWZJCPXGFA-UHFFFAOYSA-O
• XLogP: 3.89
• TPSA: 98.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.44
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6-amino-5-(4-bromophenyl)sulfonyl-7-hexyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one?

The IUPAC name of 6-amino-5-(4-bromophenyl)sulfonyl-7-hexyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one (CID 2000170) is 6-amino-5-(4-bromophenyl)sulfonyl-7-hexyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one.

What is the SMILES notation for 6-amino-5-(4-bromophenyl)sulfonyl-7-hexyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one?

The canonical SMILES for 6-amino-5-(4-bromophenyl)sulfonyl-7-hexyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one is CCCCCC[n+]1c(N)c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3ccccc3nc21.

What is the InChIKey of 6-amino-5-(4-bromophenyl)sulfonyl-7-hexyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one?

The InChIKey is UEDUQWZJCPXGFA-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23BrN4O3S/c1-2-3-4-6-14-28-21(25)19(32(30,31)17-11-9-16(24)10-12-17)15-18-22(28)26-20-8-5-7-13-27(20)23(18)29/h5,7-13,15,25H,2-4,6,14H2,1H3/p+1.

What are the key properties of 6-amino-5-(4-bromophenyl)sulfonyl-7-hexyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one?

6-amino-5-(4-bromophenyl)sulfonyl-7-hexyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one has a molecular weight of 516.44 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-(4-bromophenyl)sulfonyl-7-hexyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one is sourced from PubChem (CID 2000170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).