1,4-bis[3-(dimethylamino)propylamino]benzo[g]phthalazine-5,10-dione;trihydrochloride

C22H33Cl3N6O2 — CID 19811416

IUPAC1,4-bis[3-(dimethylamino)propylamino]benzo[g]phthalazine-5,10-dione;trihydrochloride
SMILESCN(C)CCCNc1nnc(NCCCN(C)C)c2c1C(=O)c1ccccc1C2=O.Cl.Cl.Cl
InChIInChI=1S/C22H30N6O2.3ClH/c1-27(2)13-7-11-23-21-17-18(22(26-25-21)24-12-8-14-28(3)4)20(30)16-10-6-5-9-15(16)19(17)29;;;/h5-6,9-10H,7-8,11-14H2,1-4H3,(H,23,25)(H,24,26);3*1H
InChIKeySGKLJUBYRDKTPB-UHFFFAOYSA-N
MW519.91 g/mol
LogP3.24
Rot. Bonds10

About 1,4-bis[3-(dimethylamino)propylamino]benzo[g]phthalazine-5,10-dione;trihydrochloride

1,4-bis[3-(dimethylamino)propylamino]benzo[g]phthalazine-5,10-dione;trihydrochloride (PubChem CID 19811416) has the molecular formula C22H33Cl3N6O2 and a molecular weight of 519.91 g/mol. Its IUPAC name is 1,4-bis[3-(dimethylamino)propylamino]benzo[g]phthalazine-5,10-dione;trihydrochloride.

Molecular Properties

Compound Name1,4-bis[3-(dimethylamino)propylamino]benzo[g]phthalazine-5,10-dione;trihydrochloride
PubChem CID19811416
Molecular FormulaC22H33Cl3N6O2
Molecular Weight519.91 g/mol
Exact Mass518.17
IUPAC Name1,4-bis[3-(dimethylamino)propylamino]benzo[g]phthalazine-5,10-dione;trihydrochloride
SMILESCN(C)CCCNc1nnc(NCCCN(C)C)c2c1C(=O)c1ccccc1C2=O.Cl.Cl.Cl
InChIInChI=1S/C22H30N6O2.3ClH/c1-27(2)13-7-11-23-21-17-18(22(26-25-21)24-12-8-14-28(3)4)20(30)16-10-6-5-9-15(16)19(17)29;;;/h5-6,9-10H,7-8,11-14H2,1-4H3,(H,23,25)(H,24,26);3*1H
InChIKeySGKLJUBYRDKTPB-UHFFFAOYSA-N
XLogP3.24
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.91
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[3-(dimethylamino)propylamino]benzo[g]phthalazine-5,10-dione;trihydrochloride?
The IUPAC name of 1,4-bis[3-(dimethylamino)propylamino]benzo[g]phthalazine-5,10-dione;trihydrochloride (CID 19811416) is 1,4-bis[3-(dimethylamino)propylamino]benzo[g]phthalazine-5,10-dione;trihydrochloride.
What is the SMILES notation for 1,4-bis[3-(dimethylamino)propylamino]benzo[g]phthalazine-5,10-dione;trihydrochloride?
The canonical SMILES for 1,4-bis[3-(dimethylamino)propylamino]benzo[g]phthalazine-5,10-dione;trihydrochloride is CN(C)CCCNc1nnc(NCCCN(C)C)c2c1C(=O)c1ccccc1C2=O.Cl.Cl.Cl.
What is the InChIKey of 1,4-bis[3-(dimethylamino)propylamino]benzo[g]phthalazine-5,10-dione;trihydrochloride?
The InChIKey is SGKLJUBYRDKTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2.3ClH/c1-27(2)13-7-11-23-21-17-18(22(26-25-21)24-12-8-14-28(3)4)20(30)16-10-6-5-9-15(16)19(17)29;;;/h5-6,9-10H,7-8,11-14H2,1-4H3,(H,23,25)(H,24,26);3*1H.
What are the key properties of 1,4-bis[3-(dimethylamino)propylamino]benzo[g]phthalazine-5,10-dione;trihydrochloride?
1,4-bis[3-(dimethylamino)propylamino]benzo[g]phthalazine-5,10-dione;trihydrochloride has a molecular weight of 519.91 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[3-(dimethylamino)propylamino]benzo[g]phthalazine-5,10-dione;trihydrochloride is sourced from PubChem (CID 19811416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).