2-[2-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1,4-diium-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

C29H35N3O4+2 — CID 7058701

About 2-[2-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1,4-diium-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

2-[2-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1,4-diium-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 7058701) has the molecular formula C29H35N3O4+2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-[2-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1,4-diium-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1,4-diium-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 7058701
• Molecular Formula: C29H35N3O4+2
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.26
• IUPAC Name: 2-[2-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1,4-diium-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
• SMILES: Cc1ccc(OC[C@@H](O)C[NH+]2CC[NH+](CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c(C)c1
• InChI: InChI=1S/C29H33N3O4/c1-20-9-10-26(21(2)17-20)36-19-23(33)18-31-13-11-30(12-14-31)15-16-32-28(34)24-7-3-5-22-6-4-8-25(27(22)24)29(32)35/h3-10,17,23,33H,11-16,18-19H2,1-2H3/p+2/t23-/m0/s1
• InChIKey: JFQWGNWPSLXXRJ-QHCPKHFHSA-P
• XLogP: 0.28
• TPSA: 75.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1,4-diium-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[2-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1,4-diium-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (CID 7058701) is 2-[2-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1,4-diium-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[2-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1,4-diium-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[2-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1,4-diium-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is Cc1ccc(OC[C@@H](O)C[NH+]2CC[NH+](CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c(C)c1.

What is the InChIKey of 2-[2-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1,4-diium-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is JFQWGNWPSLXXRJ-QHCPKHFHSA-P. The full InChI is InChI=1S/C29H33N3O4/c1-20-9-10-26(21(2)17-20)36-19-23(33)18-31-13-11-30(12-14-31)15-16-32-28(34)24-7-3-5-22-6-4-8-25(27(22)24)29(32)35/h3-10,17,23,33H,11-16,18-19H2,1-2H3/p+2/t23-/m0/s1.

What are the key properties of 2-[2-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1,4-diium-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?

2-[2-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1,4-diium-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 489.62 g/mol, XLogP of 0.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1,4-diium-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 7058701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).