2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-(2-methoxy-2-oxoethyl)-bis[3-(4-methoxyphenyl)propyl]azanium;2,2,2-trifluoroacetate

C32H40ClF3N6O7 — CID 86656653

About 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-(2-methoxy-2-oxoethyl)-bis[3-(4-methoxyphenyl)propyl]azanium;2,2,2-trifluoroacetate

2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-(2-methoxy-2-oxoethyl)-bis[3-(4-methoxyphenyl)propyl]azanium;2,2,2-trifluoroacetate (PubChem CID 86656653) has the molecular formula C32H40ClF3N6O7 and a molecular weight of 713.15 g/mol. Its IUPAC name is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-(2-methoxy-2-oxoethyl)-bis[3-(4-methoxyphenyl)propyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-(2-methoxy-2-oxoethyl)-bis[3-(4-methoxyphenyl)propyl]azanium;2,2,2-trifluoroacetate
• PubChem CID: 86656653
• Molecular Formula: C32H40ClF3N6O7
• Molecular Weight: 713.15 g/mol
• Exact Mass: 712.26
• IUPAC Name: 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-(2-methoxy-2-oxoethyl)-bis[3-(4-methoxyphenyl)propyl]azanium;2,2,2-trifluoroacetate
• SMILES: COC(=O)C[N+](CCCc1ccc(OC)cc1)(CCCc1ccc(OC)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C30H39ClN6O5.C2HF3O2/c1-40-23-12-8-21(9-13-23)6-4-17-37(20-25(38)42-3,18-5-7-22-10-14-24(41-2)15-11-22)19-16-34-30(39)26-28(32)36-29(33)27(31)35-26;3-2(4,5)1(6)7/h8-15H,4-7,16-20H2,1-3H3,(H4-,32,33,34,36,39);(H,6,7)
• InChIKey: LUALTYMAVBSMAM-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 191.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.15
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-(2-methoxy-2-oxoethyl)-bis[3-(4-methoxyphenyl)propyl]azanium;2,2,2-trifluoroacetate?

The IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-(2-methoxy-2-oxoethyl)-bis[3-(4-methoxyphenyl)propyl]azanium;2,2,2-trifluoroacetate (CID 86656653) is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-(2-methoxy-2-oxoethyl)-bis[3-(4-methoxyphenyl)propyl]azanium;2,2,2-trifluoroacetate.

What is the SMILES notation for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-(2-methoxy-2-oxoethyl)-bis[3-(4-methoxyphenyl)propyl]azanium;2,2,2-trifluoroacetate?

The canonical SMILES for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-(2-methoxy-2-oxoethyl)-bis[3-(4-methoxyphenyl)propyl]azanium;2,2,2-trifluoroacetate is COC(=O)C[N+](CCCc1ccc(OC)cc1)(CCCc1ccc(OC)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N.O=C([O-])C(F)(F)F.

What is the InChIKey of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-(2-methoxy-2-oxoethyl)-bis[3-(4-methoxyphenyl)propyl]azanium;2,2,2-trifluoroacetate?

The InChIKey is LUALTYMAVBSMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN6O5.C2HF3O2/c1-40-23-12-8-21(9-13-23)6-4-17-37(20-25(38)42-3,18-5-7-22-10-14-24(41-2)15-11-22)19-16-34-30(39)26-28(32)36-29(33)27(31)35-26;3-2(4,5)1(6)7/h8-15H,4-7,16-20H2,1-3H3,(H4-,32,33,34,36,39);(H,6,7).

What are the key properties of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-(2-methoxy-2-oxoethyl)-bis[3-(4-methoxyphenyl)propyl]azanium;2,2,2-trifluoroacetate?

2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-(2-methoxy-2-oxoethyl)-bis[3-(4-methoxyphenyl)propyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 713.15 g/mol, XLogP of 2.60, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-(2-methoxy-2-oxoethyl)-bis[3-(4-methoxyphenyl)propyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 86656653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).