2-[3-(azepan-1-ium-1-ylidene)-6-(azepan-1-yl)thioxanthen-9-yl]-4-azido-3,5,6-trifluorobenzoic acid

C32H31F3N5O2S+ — CID 177267640

About 2-[3-(azepan-1-ium-1-ylidene)-6-(azepan-1-yl)thioxanthen-9-yl]-4-azido-3,5,6-trifluorobenzoic acid

2-[3-(azepan-1-ium-1-ylidene)-6-(azepan-1-yl)thioxanthen-9-yl]-4-azido-3,5,6-trifluorobenzoic acid (PubChem CID 177267640) has the molecular formula C32H31F3N5O2S+ and a molecular weight of 606.69 g/mol. Its IUPAC name is 2-[3-(azepan-1-ium-1-ylidene)-6-(azepan-1-yl)thioxanthen-9-yl]-4-azido-3,5,6-trifluorobenzoic acid.

Molecular Properties

• Compound Name: 2-[3-(azepan-1-ium-1-ylidene)-6-(azepan-1-yl)thioxanthen-9-yl]-4-azido-3,5,6-trifluorobenzoic acid
• PubChem CID: 177267640
• Molecular Formula: C32H31F3N5O2S+
• Molecular Weight: 606.69 g/mol
• Exact Mass: 606.21
• IUPAC Name: 2-[3-(azepan-1-ium-1-ylidene)-6-(azepan-1-yl)thioxanthen-9-yl]-4-azido-3,5,6-trifluorobenzoic acid
• SMILES: [N-]=[N+]=Nc1c(F)c(F)c(C(=O)O)c(-c2c3ccc(=[N+]4CCCCCC4)cc-3sc3cc(N4CCCCCC4)ccc23)c1F
• InChI: InChI=1S/C32H30F3N5O2S/c33-28-27(32(41)42)26(29(34)31(30(28)35)37-38-36)25-21-11-9-19(39-13-5-1-2-6-14-39)17-23(21)43-24-18-20(10-12-22(24)25)40-15-7-3-4-8-16-40/h9-12,17-18H,1-8,13-16H2/p+1
• InChIKey: CSMAOHCQDQLUQA-UHFFFAOYSA-O
• XLogP: 8.46
• TPSA: 92.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.69
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-ium-1-ylidene)-6-(azepan-1-yl)thioxanthen-9-yl]-4-azido-3,5,6-trifluorobenzoic acid?

The IUPAC name of 2-[3-(azepan-1-ium-1-ylidene)-6-(azepan-1-yl)thioxanthen-9-yl]-4-azido-3,5,6-trifluorobenzoic acid (CID 177267640) is 2-[3-(azepan-1-ium-1-ylidene)-6-(azepan-1-yl)thioxanthen-9-yl]-4-azido-3,5,6-trifluorobenzoic acid.

What is the SMILES notation for 2-[3-(azepan-1-ium-1-ylidene)-6-(azepan-1-yl)thioxanthen-9-yl]-4-azido-3,5,6-trifluorobenzoic acid?

The canonical SMILES for 2-[3-(azepan-1-ium-1-ylidene)-6-(azepan-1-yl)thioxanthen-9-yl]-4-azido-3,5,6-trifluorobenzoic acid is [N-]=[N+]=Nc1c(F)c(F)c(C(=O)O)c(-c2c3ccc(=[N+]4CCCCCC4)cc-3sc3cc(N4CCCCCC4)ccc23)c1F.

What is the InChIKey of 2-[3-(azepan-1-ium-1-ylidene)-6-(azepan-1-yl)thioxanthen-9-yl]-4-azido-3,5,6-trifluorobenzoic acid?

The InChIKey is CSMAOHCQDQLUQA-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H30F3N5O2S/c33-28-27(32(41)42)26(29(34)31(30(28)35)37-38-36)25-21-11-9-19(39-13-5-1-2-6-14-39)17-23(21)43-24-18-20(10-12-22(24)25)40-15-7-3-4-8-16-40/h9-12,17-18H,1-8,13-16H2/p+1.

What are the key properties of 2-[3-(azepan-1-ium-1-ylidene)-6-(azepan-1-yl)thioxanthen-9-yl]-4-azido-3,5,6-trifluorobenzoic acid?

2-[3-(azepan-1-ium-1-ylidene)-6-(azepan-1-yl)thioxanthen-9-yl]-4-azido-3,5,6-trifluorobenzoic acid has a molecular weight of 606.69 g/mol, XLogP of 8.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(azepan-1-ium-1-ylidene)-6-(azepan-1-yl)thioxanthen-9-yl]-4-azido-3,5,6-trifluorobenzoic acid is sourced from PubChem (CID 177267640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).