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

C25H27N5O10 — CID 6449873

IUPAC6,9-bis(2-aminoethylamino)benzo[g]isoquinoline-5,10-dione;bis((E)-but-2-enedioic acid)
SMILESNCCNc1ccc(NCCN)c2c1C(=O)c1ccncc1C2=O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H19N5O2.2C4H4O4/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24;2*5-3(6)1-2-4(7)8/h1-3,6,9,21-22H,4-5,7-8,18-19H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeySVAGFBGXEWPNJC-LVEZLNDCSA-N
MW557.52 g/mol
LogP0.02
Rot. Bonds10

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

6,9-bis(2-aminoethylamino)benzo[g]isoquinoline-5,10-dione;bis((E)-but-2-enedioic acid) (PubChem CID 6449873) has the molecular formula C25H27N5O10 and a molecular weight of 557.52 g/mol. Its IUPAC name is 6,9-bis(2-aminoethylamino)benzo[g]isoquinoline-5,10-dione;bis((E)-but-2-enedioic acid).

Molecular Properties

Compound Name6,9-bis(2-aminoethylamino)benzo[g]isoquinoline-5,10-dione;bis((E)-but-2-enedioic acid)
PubChem CID6449873
Molecular FormulaC25H27N5O10
Molecular Weight557.52 g/mol
Exact Mass557.18
IUPAC Name6,9-bis(2-aminoethylamino)benzo[g]isoquinoline-5,10-dione;bis((E)-but-2-enedioic acid)
SMILESNCCNc1ccc(NCCN)c2c1C(=O)c1ccncc1C2=O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H19N5O2.2C4H4O4/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24;2*5-3(6)1-2-4(7)8/h1-3,6,9,21-22H,4-5,7-8,18-19H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeySVAGFBGXEWPNJC-LVEZLNDCSA-N
XLogP0.02
TPSA272.33 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500557.52
LogP ≤ 50.02
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,9-bis(2-aminoethylamino)benzo[g]isoquinoline-5,10-dione;bis((E)-but-2-enedioic acid)?
The IUPAC name of 6,9-bis(2-aminoethylamino)benzo[g]isoquinoline-5,10-dione;bis((E)-but-2-enedioic acid) (CID 6449873) is 6,9-bis(2-aminoethylamino)benzo[g]isoquinoline-5,10-dione;bis((E)-but-2-enedioic acid).
What is the SMILES notation for 6,9-bis(2-aminoethylamino)benzo[g]isoquinoline-5,10-dione;bis((E)-but-2-enedioic acid)?
The canonical SMILES for 6,9-bis(2-aminoethylamino)benzo[g]isoquinoline-5,10-dione;bis((E)-but-2-enedioic acid) is NCCNc1ccc(NCCN)c2c1C(=O)c1ccncc1C2=O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 6,9-bis(2-aminoethylamino)benzo[g]isoquinoline-5,10-dione;bis((E)-but-2-enedioic acid)?
The InChIKey is SVAGFBGXEWPNJC-LVEZLNDCSA-N. The full InChI is InChI=1S/C17H19N5O2.2C4H4O4/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24;2*5-3(6)1-2-4(7)8/h1-3,6,9,21-22H,4-5,7-8,18-19H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of 6,9-bis(2-aminoethylamino)benzo[g]isoquinoline-5,10-dione;bis((E)-but-2-enedioic acid)?
6,9-bis(2-aminoethylamino)benzo[g]isoquinoline-5,10-dione;bis((E)-but-2-enedioic acid) has a molecular weight of 557.52 g/mol, XLogP of 0.02, 10 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-bis(2-aminoethylamino)benzo[g]isoquinoline-5,10-dione;bis((E)-but-2-enedioic acid) is sourced from PubChem (CID 6449873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).