6-[3-(dimethylamino)propylamino]-2-[3-[3-[6-[3-(dimethylamino)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]propyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione

C41H51N7O4 — CID 44579398

IUPAC6-[3-(dimethylamino)propylamino]-2-[3-[3-[6-[3-(dimethylamino)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]propyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione
SMILESCN(C)CCCNc1ccc2c3c(cccc13)C(=O)N(CCCN(C)CCCN1C(=O)c3cccc4c(NCCCN(C)C)ccc(c34)C1=O)C2=O
InChIInChI=1S/C41H51N7O4/c1-44(2)22-8-20-42-34-18-16-32-36-28(34)12-6-14-30(36)38(49)47(40(32)51)26-10-24-46(5)25-11-27-48-39(50)31-15-7-13-29-35(43-21-9-23-45(3)4)19-17-33(37(29)31)41(48)52/h6-7,12-19,42-43H,8-11,20-27H2,1-5H3
InChIKeyDXRUENMPYGQZEZ-UHFFFAOYSA-N
MW705.90 g/mol
LogP5.32
Rot. Bonds18

About 6-[3-(dimethylamino)propylamino]-2-[3-[3-[6-[3-(dimethylamino)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]propyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione

6-[3-(dimethylamino)propylamino]-2-[3-[3-[6-[3-(dimethylamino)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]propyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 44579398) has the molecular formula C41H51N7O4 and a molecular weight of 705.90 g/mol. Its IUPAC name is 6-[3-(dimethylamino)propylamino]-2-[3-[3-[6-[3-(dimethylamino)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]propyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-[3-(dimethylamino)propylamino]-2-[3-[3-[6-[3-(dimethylamino)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]propyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione
PubChem CID44579398
Molecular FormulaC41H51N7O4
Molecular Weight705.90 g/mol
Exact Mass705.40
IUPAC Name6-[3-(dimethylamino)propylamino]-2-[3-[3-[6-[3-(dimethylamino)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]propyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione
SMILESCN(C)CCCNc1ccc2c3c(cccc13)C(=O)N(CCCN(C)CCCN1C(=O)c3cccc4c(NCCCN(C)C)ccc(c34)C1=O)C2=O
InChIInChI=1S/C41H51N7O4/c1-44(2)22-8-20-42-34-18-16-32-36-28(34)12-6-14-30(36)38(49)47(40(32)51)26-10-24-46(5)25-11-27-48-39(50)31-15-7-13-29-35(43-21-9-23-45(3)4)19-17-33(37(29)31)41(48)52/h6-7,12-19,42-43H,8-11,20-27H2,1-5H3
InChIKeyDXRUENMPYGQZEZ-UHFFFAOYSA-N
XLogP5.32
TPSA108.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.90
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(dimethylamino)propylamino]-2-[3-[3-[6-[3-(dimethylamino)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]propyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-[3-(dimethylamino)propylamino]-2-[3-[3-[6-[3-(dimethylamino)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]propyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione (CID 44579398) is 6-[3-(dimethylamino)propylamino]-2-[3-[3-[6-[3-(dimethylamino)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]propyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-[3-(dimethylamino)propylamino]-2-[3-[3-[6-[3-(dimethylamino)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]propyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-[3-(dimethylamino)propylamino]-2-[3-[3-[6-[3-(dimethylamino)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]propyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione is CN(C)CCCNc1ccc2c3c(cccc13)C(=O)N(CCCN(C)CCCN1C(=O)c3cccc4c(NCCCN(C)C)ccc(c34)C1=O)C2=O.
What is the InChIKey of 6-[3-(dimethylamino)propylamino]-2-[3-[3-[6-[3-(dimethylamino)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]propyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is DXRUENMPYGQZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N7O4/c1-44(2)22-8-20-42-34-18-16-32-36-28(34)12-6-14-30(36)38(49)47(40(32)51)26-10-24-46(5)25-11-27-48-39(50)31-15-7-13-29-35(43-21-9-23-45(3)4)19-17-33(37(29)31)41(48)52/h6-7,12-19,42-43H,8-11,20-27H2,1-5H3.
What are the key properties of 6-[3-(dimethylamino)propylamino]-2-[3-[3-[6-[3-(dimethylamino)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]propyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione?
6-[3-(dimethylamino)propylamino]-2-[3-[3-[6-[3-(dimethylamino)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]propyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 705.90 g/mol, XLogP of 5.32, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(dimethylamino)propylamino]-2-[3-[3-[6-[3-(dimethylamino)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]propyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 44579398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).