2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-6-[6-[3-[4-[3-[6-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]hexyl]imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione

C60H72N10O4+4 — CID 58261051

About 2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-6-[6-[3-[4-[3-[6-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]hexyl]imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione

2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-6-[6-[3-[4-[3-[6-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]hexyl]imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 58261051) has the molecular formula C60H72N10O4+4 and a molecular weight of 997.30 g/mol. Its IUPAC name is 2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-6-[6-[3-[4-[3-[6-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]hexyl]imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-6-[6-[3-[4-[3-[6-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]hexyl]imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 58261051
• Molecular Formula: C60H72N10O4+4
• Molecular Weight: 997.30 g/mol
• Exact Mass: 996.57
• IUPAC Name: 2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-6-[6-[3-[4-[3-[6-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]hexyl]imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione
• SMILES: C[n+]1ccn(CCCN2C(=O)c3cccc4c(CCCCCC[n+]5ccn(CCCCn6cc[n+](CCCCCCc7ccc8c9c(cccc79)C(=O)N(CCCn7cc[n+](C)c7)C8=O)c6)c5)ccc(c34)C2=O)c1
• InChI: InChI=1S/C60H72N10O4/c1-61-35-37-63(43-61)31-15-33-69-57(71)51-21-13-19-49-47(23-25-53(55(49)51)59(69)73)17-7-3-5-9-27-65-39-41-67(45-65)29-11-12-30-68-42-40-66(46-68)28-10-6-4-8-18-48-24-26-54-56-50(48)20-14-22-52(56)58(72)70(60(54)74)34-16-32-64-38-36-62(2)44-64/h13-14,19-26,35-46H,3-12,15-18,27-34H2,1-2H3/q+4
• InChIKey: XHQVJROTIQKZGW-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 110.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.30
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-6-[6-[3-[4-[3-[6-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]hexyl]imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-6-[6-[3-[4-[3-[6-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]hexyl]imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione (CID 58261051) is 2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-6-[6-[3-[4-[3-[6-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]hexyl]imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-6-[6-[3-[4-[3-[6-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]hexyl]imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-6-[6-[3-[4-[3-[6-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]hexyl]imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione is C[n+]1ccn(CCCN2C(=O)c3cccc4c(CCCCCC[n+]5ccn(CCCCn6cc[n+](CCCCCCc7ccc8c9c(cccc79)C(=O)N(CCCn7cc[n+](C)c7)C8=O)c6)c5)ccc(c34)C2=O)c1.

What is the InChIKey of 2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-6-[6-[3-[4-[3-[6-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]hexyl]imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is XHQVJROTIQKZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H72N10O4/c1-61-35-37-63(43-61)31-15-33-69-57(71)51-21-13-19-49-47(23-25-53(55(49)51)59(69)73)17-7-3-5-9-27-65-39-41-67(45-65)29-11-12-30-68-42-40-66(46-68)28-10-6-4-8-18-48-24-26-54-56-50(48)20-14-22-52(56)58(72)70(60(54)74)34-16-32-64-38-36-62(2)44-64/h13-14,19-26,35-46H,3-12,15-18,27-34H2,1-2H3/q+4.

What are the key properties of 2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-6-[6-[3-[4-[3-[6-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]hexyl]imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione?

2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-6-[6-[3-[4-[3-[6-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]hexyl]imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 997.30 g/mol, XLogP of 7.88, 27 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-6-[6-[3-[4-[3-[6-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]hexyl]imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 58261051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).