8-benzyl-2-[[3-chloro-4-(heptylamino)phenyl]methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one

C33H36ClN4O+ — CID 174083732

About 8-benzyl-2-[[3-chloro-4-(heptylamino)phenyl]methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one

8-benzyl-2-[[3-chloro-4-(heptylamino)phenyl]methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (PubChem CID 174083732) has the molecular formula C33H36ClN4O+ and a molecular weight of 540.13 g/mol. Its IUPAC name is 8-benzyl-2-[[3-chloro-4-(heptylamino)phenyl]methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.

Molecular Properties

• Compound Name: 8-benzyl-2-[[3-chloro-4-(heptylamino)phenyl]methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
• PubChem CID: 174083732
• Molecular Formula: C33H36ClN4O+
• Molecular Weight: 540.13 g/mol
• Exact Mass: 539.26
• IUPAC Name: 8-benzyl-2-[[3-chloro-4-(heptylamino)phenyl]methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
• SMILES: CCCCCCCNc1ccc(CC2Nc3c(Cc4ccccc4)nc(-c4ccccc4)c[n+]3C2=O)cc1Cl
• InChI: InChI=1S/C33H35ClN4O/c1-2-3-4-5-12-19-35-28-18-17-25(20-27(28)34)22-30-33(39)38-23-31(26-15-10-7-11-16-26)36-29(32(38)37-30)21-24-13-8-6-9-14-24/h6-11,13-18,20,23,30,35H,2-5,12,19,21-22H2,1H3/p+1
• InChIKey: IVQDBILNJRHDOJ-UHFFFAOYSA-O
• XLogP: 7.34
• TPSA: 57.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.13
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-2-[[3-chloro-4-(heptylamino)phenyl]methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?

The IUPAC name of 8-benzyl-2-[[3-chloro-4-(heptylamino)phenyl]methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (CID 174083732) is 8-benzyl-2-[[3-chloro-4-(heptylamino)phenyl]methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.

What is the SMILES notation for 8-benzyl-2-[[3-chloro-4-(heptylamino)phenyl]methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?

The canonical SMILES for 8-benzyl-2-[[3-chloro-4-(heptylamino)phenyl]methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is CCCCCCCNc1ccc(CC2Nc3c(Cc4ccccc4)nc(-c4ccccc4)c[n+]3C2=O)cc1Cl.

What is the InChIKey of 8-benzyl-2-[[3-chloro-4-(heptylamino)phenyl]methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?

The InChIKey is IVQDBILNJRHDOJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H35ClN4O/c1-2-3-4-5-12-19-35-28-18-17-25(20-27(28)34)22-30-33(39)38-23-31(26-15-10-7-11-16-26)36-29(32(38)37-30)21-24-13-8-6-9-14-24/h6-11,13-18,20,23,30,35H,2-5,12,19,21-22H2,1H3/p+1.

What are the key properties of 8-benzyl-2-[[3-chloro-4-(heptylamino)phenyl]methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?

8-benzyl-2-[[3-chloro-4-(heptylamino)phenyl]methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one has a molecular weight of 540.13 g/mol, XLogP of 7.34, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-benzyl-2-[[3-chloro-4-(heptylamino)phenyl]methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is sourced from PubChem (CID 174083732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).