2-methyl-4,11-bis[2-(methylamino)ethylamino]naphtho[2,3-f][1]benzofuran-5,10-dione;dihydrochloride

C23H28Cl2N4O3 — CID 51033108

IUPAC2-methyl-4,11-bis[2-(methylamino)ethylamino]naphtho[2,3-f][1]benzofuran-5,10-dione;dihydrochloride
SMILESCNCCNc1c2c(c(NCCNC)c3oc(C)cc13)C(=O)c1ccccc1C2=O.Cl.Cl
InChIInChI=1S/C23H26N4O3.2ClH/c1-13-12-16-19(26-10-8-24-2)17-18(20(23(16)30-13)27-11-9-25-3)22(29)15-7-5-4-6-14(15)21(17)28;;/h4-7,12,24-27H,8-11H2,1-3H3;2*1H
InChIKeyQFJNNOKNCDTNLY-UHFFFAOYSA-N
MW479.41 g/mol
LogP3.62
Rot. Bonds8

About 2-methyl-4,11-bis[2-(methylamino)ethylamino]naphtho[2,3-f][1]benzofuran-5,10-dione;dihydrochloride

2-methyl-4,11-bis[2-(methylamino)ethylamino]naphtho[2,3-f][1]benzofuran-5,10-dione;dihydrochloride (PubChem CID 51033108) has the molecular formula C23H28Cl2N4O3 and a molecular weight of 479.41 g/mol. Its IUPAC name is 2-methyl-4,11-bis[2-(methylamino)ethylamino]naphtho[2,3-f][1]benzofuran-5,10-dione;dihydrochloride.

Molecular Properties

Compound Name2-methyl-4,11-bis[2-(methylamino)ethylamino]naphtho[2,3-f][1]benzofuran-5,10-dione;dihydrochloride
PubChem CID51033108
Molecular FormulaC23H28Cl2N4O3
Molecular Weight479.41 g/mol
Exact Mass478.15
IUPAC Name2-methyl-4,11-bis[2-(methylamino)ethylamino]naphtho[2,3-f][1]benzofuran-5,10-dione;dihydrochloride
SMILESCNCCNc1c2c(c(NCCNC)c3oc(C)cc13)C(=O)c1ccccc1C2=O.Cl.Cl
InChIInChI=1S/C23H26N4O3.2ClH/c1-13-12-16-19(26-10-8-24-2)17-18(20(23(16)30-13)27-11-9-25-3)22(29)15-7-5-4-6-14(15)21(17)28;;/h4-7,12,24-27H,8-11H2,1-3H3;2*1H
InChIKeyQFJNNOKNCDTNLY-UHFFFAOYSA-N
XLogP3.62
TPSA95.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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': 'diaminobenzene_3', 'substructure': 'N/A'}

Analyze 2-methyl-4,11-bis[2-(methylamino)ethylamino]naphtho[2,3-f][1]benzofuran-5,10-dione;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,11-bis[2-(methylamino)ethylamino]naphtho[2,3-f][1]benzofuran-5,10-dione;dihydrochloride?
The IUPAC name of 2-methyl-4,11-bis[2-(methylamino)ethylamino]naphtho[2,3-f][1]benzofuran-5,10-dione;dihydrochloride (CID 51033108) is 2-methyl-4,11-bis[2-(methylamino)ethylamino]naphtho[2,3-f][1]benzofuran-5,10-dione;dihydrochloride.
What is the SMILES notation for 2-methyl-4,11-bis[2-(methylamino)ethylamino]naphtho[2,3-f][1]benzofuran-5,10-dione;dihydrochloride?
The canonical SMILES for 2-methyl-4,11-bis[2-(methylamino)ethylamino]naphtho[2,3-f][1]benzofuran-5,10-dione;dihydrochloride is CNCCNc1c2c(c(NCCNC)c3oc(C)cc13)C(=O)c1ccccc1C2=O.Cl.Cl.
What is the InChIKey of 2-methyl-4,11-bis[2-(methylamino)ethylamino]naphtho[2,3-f][1]benzofuran-5,10-dione;dihydrochloride?
The InChIKey is QFJNNOKNCDTNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3.2ClH/c1-13-12-16-19(26-10-8-24-2)17-18(20(23(16)30-13)27-11-9-25-3)22(29)15-7-5-4-6-14(15)21(17)28;;/h4-7,12,24-27H,8-11H2,1-3H3;2*1H.
What are the key properties of 2-methyl-4,11-bis[2-(methylamino)ethylamino]naphtho[2,3-f][1]benzofuran-5,10-dione;dihydrochloride?
2-methyl-4,11-bis[2-(methylamino)ethylamino]naphtho[2,3-f][1]benzofuran-5,10-dione;dihydrochloride has a molecular weight of 479.41 g/mol, XLogP of 3.62, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,11-bis[2-(methylamino)ethylamino]naphtho[2,3-f][1]benzofuran-5,10-dione;dihydrochloride is sourced from PubChem (CID 51033108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).