2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phosphanylacridophosphin-10-yl]-4-[5-(6-chlorohexoxy)pentylcarbamoyl]-3,5,6-trifluorobenzoic acid

C38H44ClF3N3O5P2+ — CID 161262229

About 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phosphanylacridophosphin-10-yl]-4-[5-(6-chlorohexoxy)pentylcarbamoyl]-3,5,6-trifluorobenzoic acid

2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phosphanylacridophosphin-10-yl]-4-[5-(6-chlorohexoxy)pentylcarbamoyl]-3,5,6-trifluorobenzoic acid (PubChem CID 161262229) has the molecular formula C38H44ClF3N3O5P2+ and a molecular weight of 777.18 g/mol. Its IUPAC name is 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phosphanylacridophosphin-10-yl]-4-[5-(6-chlorohexoxy)pentylcarbamoyl]-3,5,6-trifluorobenzoic acid.

Molecular Properties

• Compound Name: 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phosphanylacridophosphin-10-yl]-4-[5-(6-chlorohexoxy)pentylcarbamoyl]-3,5,6-trifluorobenzoic acid
• PubChem CID: 161262229
• Molecular Formula: C38H44ClF3N3O5P2+
• Molecular Weight: 777.18 g/mol
• Exact Mass: 776.24
• IUPAC Name: 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phosphanylacridophosphin-10-yl]-4-[5-(6-chlorohexoxy)pentylcarbamoyl]-3,5,6-trifluorobenzoic acid
• SMILES: O=C(NCCCCCOCCCCCCCl)c1c(F)c(F)c(C(=O)O)c(C2=C3C=CC(=[N+]4CCC4)C=C3P(=O)(P)c3cc(N4CCC4)ccc32)c1F
• InChI: InChI=1S/C38H43ClF3N3O5P2/c39-14-4-1-2-6-20-50-21-7-3-5-15-43-37(46)33-34(40)31(32(38(47)48)35(41)36(33)42)30-26-12-10-24(44-16-8-17-44)22-28(26)52(49,51)29-23-25(11-13-27(29)30)45-18-9-19-45/h10-13,22-23H,1-9,14-21,51H2,(H-,43,46,47,48)/p+1
• InChIKey: RDAFVPKDLIWVLM-UHFFFAOYSA-O
• XLogP: 7.63
• TPSA: 98.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.18
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phosphanylacridophosphin-10-yl]-4-[5-(6-chlorohexoxy)pentylcarbamoyl]-3,5,6-trifluorobenzoic acid?

The IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phosphanylacridophosphin-10-yl]-4-[5-(6-chlorohexoxy)pentylcarbamoyl]-3,5,6-trifluorobenzoic acid (CID 161262229) is 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phosphanylacridophosphin-10-yl]-4-[5-(6-chlorohexoxy)pentylcarbamoyl]-3,5,6-trifluorobenzoic acid.

What is the SMILES notation for 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phosphanylacridophosphin-10-yl]-4-[5-(6-chlorohexoxy)pentylcarbamoyl]-3,5,6-trifluorobenzoic acid?

The canonical SMILES for 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phosphanylacridophosphin-10-yl]-4-[5-(6-chlorohexoxy)pentylcarbamoyl]-3,5,6-trifluorobenzoic acid is O=C(NCCCCCOCCCCCCCl)c1c(F)c(F)c(C(=O)O)c(C2=C3C=CC(=[N+]4CCC4)C=C3P(=O)(P)c3cc(N4CCC4)ccc32)c1F.

What is the InChIKey of 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phosphanylacridophosphin-10-yl]-4-[5-(6-chlorohexoxy)pentylcarbamoyl]-3,5,6-trifluorobenzoic acid?

The InChIKey is RDAFVPKDLIWVLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H43ClF3N3O5P2/c39-14-4-1-2-6-20-50-21-7-3-5-15-43-37(46)33-34(40)31(32(38(47)48)35(41)36(33)42)30-26-12-10-24(44-16-8-17-44)22-28(26)52(49,51)29-23-25(11-13-27(29)30)45-18-9-19-45/h10-13,22-23H,1-9,14-21,51H2,(H-,43,46,47,48)/p+1.

What are the key properties of 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phosphanylacridophosphin-10-yl]-4-[5-(6-chlorohexoxy)pentylcarbamoyl]-3,5,6-trifluorobenzoic acid?

2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phosphanylacridophosphin-10-yl]-4-[5-(6-chlorohexoxy)pentylcarbamoyl]-3,5,6-trifluorobenzoic acid has a molecular weight of 777.18 g/mol, XLogP of 7.63, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phosphanylacridophosphin-10-yl]-4-[5-(6-chlorohexoxy)pentylcarbamoyl]-3,5,6-trifluorobenzoic acid is sourced from PubChem (CID 161262229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).