3,5-diamino-N-[2-[benzyl-bis[3-(4-methoxyphenyl)propyl]azaniumyl]ethyl]-6-chloropyrazine-2-carboximidate

C34H41ClN6O3 — CID 44548664

About 3,5-diamino-N-[2-[benzyl-bis[3-(4-methoxyphenyl)propyl]azaniumyl]ethyl]-6-chloropyrazine-2-carboximidate

3,5-diamino-N-[2-[benzyl-bis[3-(4-methoxyphenyl)propyl]azaniumyl]ethyl]-6-chloropyrazine-2-carboximidate (PubChem CID 44548664) has the molecular formula C34H41ClN6O3 and a molecular weight of 617.19 g/mol. Its IUPAC name is 3,5-diamino-N-[2-[benzyl-bis[3-(4-methoxyphenyl)propyl]azaniumyl]ethyl]-6-chloropyrazine-2-carboximidate.

Molecular Properties

• Compound Name: 3,5-diamino-N-[2-[benzyl-bis[3-(4-methoxyphenyl)propyl]azaniumyl]ethyl]-6-chloropyrazine-2-carboximidate
• PubChem CID: 44548664
• Molecular Formula: C34H41ClN6O3
• Molecular Weight: 617.19 g/mol
• Exact Mass: 616.29
• IUPAC Name: 3,5-diamino-N-[2-[benzyl-bis[3-(4-methoxyphenyl)propyl]azaniumyl]ethyl]-6-chloropyrazine-2-carboximidate
• SMILES: COc1ccc(CCC[N+](CCCc2ccc(OC)cc2)(CC/N=C(\[O-])c2nc(Cl)c(N)nc2N)Cc2ccccc2)cc1
• InChI: InChI=1S/C34H41ClN6O3/c1-43-28-16-12-25(13-17-28)10-6-21-41(24-27-8-4-3-5-9-27,22-7-11-26-14-18-29(44-2)19-15-26)23-20-38-34(42)30-32(36)40-33(37)31(35)39-30/h3-5,8-9,12-19H,6-7,10-11,20-24H2,1-2H3,(H4-,36,37,38,40,42)
• InChIKey: GVYUBRLOBIBGPW-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 131.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.19
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[2-[benzyl-bis[3-(4-methoxyphenyl)propyl]azaniumyl]ethyl]-6-chloropyrazine-2-carboximidate?

The IUPAC name of 3,5-diamino-N-[2-[benzyl-bis[3-(4-methoxyphenyl)propyl]azaniumyl]ethyl]-6-chloropyrazine-2-carboximidate (CID 44548664) is 3,5-diamino-N-[2-[benzyl-bis[3-(4-methoxyphenyl)propyl]azaniumyl]ethyl]-6-chloropyrazine-2-carboximidate.

What is the SMILES notation for 3,5-diamino-N-[2-[benzyl-bis[3-(4-methoxyphenyl)propyl]azaniumyl]ethyl]-6-chloropyrazine-2-carboximidate?

The canonical SMILES for 3,5-diamino-N-[2-[benzyl-bis[3-(4-methoxyphenyl)propyl]azaniumyl]ethyl]-6-chloropyrazine-2-carboximidate is COc1ccc(CCC[N+](CCCc2ccc(OC)cc2)(CC/N=C(\[O-])c2nc(Cl)c(N)nc2N)Cc2ccccc2)cc1.

What is the InChIKey of 3,5-diamino-N-[2-[benzyl-bis[3-(4-methoxyphenyl)propyl]azaniumyl]ethyl]-6-chloropyrazine-2-carboximidate?

The InChIKey is GVYUBRLOBIBGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN6O3/c1-43-28-16-12-25(13-17-28)10-6-21-41(24-27-8-4-3-5-9-27,22-7-11-26-14-18-29(44-2)19-15-26)23-20-38-34(42)30-32(36)40-33(37)31(35)39-30/h3-5,8-9,12-19H,6-7,10-11,20-24H2,1-2H3,(H4-,36,37,38,40,42).

What are the key properties of 3,5-diamino-N-[2-[benzyl-bis[3-(4-methoxyphenyl)propyl]azaniumyl]ethyl]-6-chloropyrazine-2-carboximidate?

3,5-diamino-N-[2-[benzyl-bis[3-(4-methoxyphenyl)propyl]azaniumyl]ethyl]-6-chloropyrazine-2-carboximidate has a molecular weight of 617.19 g/mol, XLogP of 4.70, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[2-[benzyl-bis[3-(4-methoxyphenyl)propyl]azaniumyl]ethyl]-6-chloropyrazine-2-carboximidate is sourced from PubChem (CID 44548664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).