6,9-bis[2-(2-hydroxyethylamino)ethylamino]benzo[g]isoquinoline-5,10-dione;(Z)-but-2-enedioic acid

C25H31N5O8 — CID 10256421

IUPAC6,9-bis[2-(2-hydroxyethylamino)ethylamino]benzo[g]isoquinoline-5,10-dione;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.O=C1c2ccncc2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChIInChI=1S/C21H27N5O4.C4H4O4/c27-11-9-22-5-7-25-16-1-2-17(26-8-6-23-10-12-28)19-18(16)20(29)14-3-4-24-13-15(14)21(19)30;5-3(6)1-2-4(7)8/h1-4,13,22-23,25-28H,5-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyNZTQKDCKFPAGTO-BTJKTKAUSA-N
MW529.55 g/mol
LogP-0.44
Rot. Bonds14

About 6,9-bis[2-(2-hydroxyethylamino)ethylamino]benzo[g]isoquinoline-5,10-dione;(Z)-but-2-enedioic acid

6,9-bis[2-(2-hydroxyethylamino)ethylamino]benzo[g]isoquinoline-5,10-dione;(Z)-but-2-enedioic acid (PubChem CID 10256421) has the molecular formula C25H31N5O8 and a molecular weight of 529.55 g/mol. Its IUPAC name is 6,9-bis[2-(2-hydroxyethylamino)ethylamino]benzo[g]isoquinoline-5,10-dione;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name6,9-bis[2-(2-hydroxyethylamino)ethylamino]benzo[g]isoquinoline-5,10-dione;(Z)-but-2-enedioic acid
PubChem CID10256421
Molecular FormulaC25H31N5O8
Molecular Weight529.55 g/mol
Exact Mass529.22
IUPAC Name6,9-bis[2-(2-hydroxyethylamino)ethylamino]benzo[g]isoquinoline-5,10-dione;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.O=C1c2ccncc2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChIInChI=1S/C21H27N5O4.C4H4O4/c27-11-9-22-5-7-25-16-1-2-17(26-8-6-23-10-12-28)19-18(16)20(29)14-3-4-24-13-15(14)21(19)30;5-3(6)1-2-4(7)8/h1-4,13,22-23,25-28H,5-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyNZTQKDCKFPAGTO-BTJKTKAUSA-N
XLogP-0.44
TPSA210.21 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500529.55
LogP ≤ 5-0.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,9-bis[2-(2-hydroxyethylamino)ethylamino]benzo[g]isoquinoline-5,10-dione;(Z)-but-2-enedioic acid?
The IUPAC name of 6,9-bis[2-(2-hydroxyethylamino)ethylamino]benzo[g]isoquinoline-5,10-dione;(Z)-but-2-enedioic acid (CID 10256421) is 6,9-bis[2-(2-hydroxyethylamino)ethylamino]benzo[g]isoquinoline-5,10-dione;(Z)-but-2-enedioic acid.
What is the SMILES notation for 6,9-bis[2-(2-hydroxyethylamino)ethylamino]benzo[g]isoquinoline-5,10-dione;(Z)-but-2-enedioic acid?
The canonical SMILES for 6,9-bis[2-(2-hydroxyethylamino)ethylamino]benzo[g]isoquinoline-5,10-dione;(Z)-but-2-enedioic acid is O=C(O)/C=C\C(=O)O.O=C1c2ccncc2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21.
What is the InChIKey of 6,9-bis[2-(2-hydroxyethylamino)ethylamino]benzo[g]isoquinoline-5,10-dione;(Z)-but-2-enedioic acid?
The InChIKey is NZTQKDCKFPAGTO-BTJKTKAUSA-N. The full InChI is InChI=1S/C21H27N5O4.C4H4O4/c27-11-9-22-5-7-25-16-1-2-17(26-8-6-23-10-12-28)19-18(16)20(29)14-3-4-24-13-15(14)21(19)30;5-3(6)1-2-4(7)8/h1-4,13,22-23,25-28H,5-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 6,9-bis[2-(2-hydroxyethylamino)ethylamino]benzo[g]isoquinoline-5,10-dione;(Z)-but-2-enedioic acid?
6,9-bis[2-(2-hydroxyethylamino)ethylamino]benzo[g]isoquinoline-5,10-dione;(Z)-but-2-enedioic acid has a molecular weight of 529.55 g/mol, XLogP of -0.44, 14 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-bis[2-(2-hydroxyethylamino)ethylamino]benzo[g]isoquinoline-5,10-dione;(Z)-but-2-enedioic acid is sourced from PubChem (CID 10256421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).