2-[2-[4-[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

C30H35N3O4+2 — CID 7058729

About 2-[2-[4-[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

2-[2-[4-[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 7058729) has the molecular formula C30H35N3O4+2 and a molecular weight of 501.63 g/mol. Its IUPAC name is 2-[2-[4-[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[4-[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 7058729
• Molecular Formula: C30H35N3O4+2
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.26
• IUPAC Name: 2-[2-[4-[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
• SMILES: C=CCc1ccccc1OC[C@H](O)C[NH+]1CC[NH+](CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
• InChI: InChI=1S/C30H33N3O4/c1-2-7-22-8-3-4-13-27(22)37-21-24(34)20-32-16-14-31(15-17-32)18-19-33-29(35)25-11-5-9-23-10-6-12-26(28(23)25)30(33)36/h2-6,8-13,24,34H,1,7,14-21H2/p+2/t24-/m1/s1
• InChIKey: YRMGKUZRKWDWIE-XMMPIXPASA-P
• XLogP: 0.39
• TPSA: 75.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[2-[4-[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (CID 7058729) is 2-[2-[4-[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[2-[4-[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[2-[4-[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is C=CCc1ccccc1OC[C@H](O)C[NH+]1CC[NH+](CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1.

What is the InChIKey of 2-[2-[4-[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is YRMGKUZRKWDWIE-XMMPIXPASA-P. The full InChI is InChI=1S/C30H33N3O4/c1-2-7-22-8-3-4-13-27(22)37-21-24(34)20-32-16-14-31(15-17-32)18-19-33-29(35)25-11-5-9-23-10-6-12-26(28(23)25)30(33)36/h2-6,8-13,24,34H,1,7,14-21H2/p+2/t24-/m1/s1.

What are the key properties of 2-[2-[4-[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?

2-[2-[4-[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 501.63 g/mol, XLogP of 0.39, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 7058729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).