2-[2-[3-[2-(1,3-dioxo-5,6-dihydrobenzo[de]isoquinolin-2-yl)ethylamino]propyl-methylamino]ethyl]-6-(dipropylamino)benzo[de]isoquinoline-1,3-dione

C38H45N5O4 — CID 143501039

About 2-[2-[3-[2-(1,3-dioxo-5,6-dihydrobenzo[de]isoquinolin-2-yl)ethylamino]propyl-methylamino]ethyl]-6-(dipropylamino)benzo[de]isoquinoline-1,3-dione

2-[2-[3-[2-(1,3-dioxo-5,6-dihydrobenzo[de]isoquinolin-2-yl)ethylamino]propyl-methylamino]ethyl]-6-(dipropylamino)benzo[de]isoquinoline-1,3-dione (PubChem CID 143501039) has the molecular formula C38H45N5O4 and a molecular weight of 635.81 g/mol. Its IUPAC name is 2-[2-[3-[2-(1,3-dioxo-5,6-dihydrobenzo[de]isoquinolin-2-yl)ethylamino]propyl-methylamino]ethyl]-6-(dipropylamino)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[3-[2-(1,3-dioxo-5,6-dihydrobenzo[de]isoquinolin-2-yl)ethylamino]propyl-methylamino]ethyl]-6-(dipropylamino)benzo[de]isoquinoline-1,3-dione
• PubChem CID: 143501039
• Molecular Formula: C38H45N5O4
• Molecular Weight: 635.81 g/mol
• Exact Mass: 635.35
• IUPAC Name: 2-[2-[3-[2-(1,3-dioxo-5,6-dihydrobenzo[de]isoquinolin-2-yl)ethylamino]propyl-methylamino]ethyl]-6-(dipropylamino)benzo[de]isoquinoline-1,3-dione
• SMILES: CCCN(CCC)c1ccc2c3c(cccc13)C(=O)N(CCN(C)CCCNCCN1C(=O)C3=CCCc4cccc(c43)C1=O)C2=O
• InChI: InChI=1S/C38H45N5O4/c1-4-20-41(21-5-2)32-17-16-31-34-27(32)12-8-15-30(34)37(46)43(38(31)47)25-24-40(3)22-9-18-39-19-23-42-35(44)28-13-6-10-26-11-7-14-29(33(26)28)36(42)45/h6,8,10,12-17,39H,4-5,7,9,11,18-25H2,1-3H3
• InChIKey: ITYGHOHLYNWVTP-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 93.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.81
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(1,3-dioxo-5,6-dihydrobenzo[de]isoquinolin-2-yl)ethylamino]propyl-methylamino]ethyl]-6-(dipropylamino)benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[2-[3-[2-(1,3-dioxo-5,6-dihydrobenzo[de]isoquinolin-2-yl)ethylamino]propyl-methylamino]ethyl]-6-(dipropylamino)benzo[de]isoquinoline-1,3-dione (CID 143501039) is 2-[2-[3-[2-(1,3-dioxo-5,6-dihydrobenzo[de]isoquinolin-2-yl)ethylamino]propyl-methylamino]ethyl]-6-(dipropylamino)benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[2-[3-[2-(1,3-dioxo-5,6-dihydrobenzo[de]isoquinolin-2-yl)ethylamino]propyl-methylamino]ethyl]-6-(dipropylamino)benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[2-[3-[2-(1,3-dioxo-5,6-dihydrobenzo[de]isoquinolin-2-yl)ethylamino]propyl-methylamino]ethyl]-6-(dipropylamino)benzo[de]isoquinoline-1,3-dione is CCCN(CCC)c1ccc2c3c(cccc13)C(=O)N(CCN(C)CCCNCCN1C(=O)C3=CCCc4cccc(c43)C1=O)C2=O.

What is the InChIKey of 2-[2-[3-[2-(1,3-dioxo-5,6-dihydrobenzo[de]isoquinolin-2-yl)ethylamino]propyl-methylamino]ethyl]-6-(dipropylamino)benzo[de]isoquinoline-1,3-dione?

The InChIKey is ITYGHOHLYNWVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N5O4/c1-4-20-41(21-5-2)32-17-16-31-34-27(32)12-8-15-30(34)37(46)43(38(31)47)25-24-40(3)22-9-18-39-19-23-42-35(44)28-13-6-10-26-11-7-14-29(33(26)28)36(42)45/h6,8,10,12-17,39H,4-5,7,9,11,18-25H2,1-3H3.

What are the key properties of 2-[2-[3-[2-(1,3-dioxo-5,6-dihydrobenzo[de]isoquinolin-2-yl)ethylamino]propyl-methylamino]ethyl]-6-(dipropylamino)benzo[de]isoquinoline-1,3-dione?

2-[2-[3-[2-(1,3-dioxo-5,6-dihydrobenzo[de]isoquinolin-2-yl)ethylamino]propyl-methylamino]ethyl]-6-(dipropylamino)benzo[de]isoquinoline-1,3-dione has a molecular weight of 635.81 g/mol, XLogP of 4.99, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-(1,3-dioxo-5,6-dihydrobenzo[de]isoquinolin-2-yl)ethylamino]propyl-methylamino]ethyl]-6-(dipropylamino)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 143501039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).