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

C28H38Cl2N4O3 — CID 51033259

IUPAC2-tert-butyl-4,11-bis[2-(dimethylamino)ethylamino]naphtho[2,3-f][1]benzofuran-5,10-dione;dihydrochloride
SMILESCN(C)CCNc1c2c(c(NCCN(C)C)c3oc(C(C)(C)C)cc13)C(=O)c1ccccc1C2=O.Cl.Cl
InChIInChI=1S/C28H36N4O3.2ClH/c1-28(2,3)20-16-19-23(29-12-14-31(4)5)21-22(24(27(19)35-20)30-13-15-32(6)7)26(34)18-11-9-8-10-17(18)25(21)33;;/h8-11,16,29-30H,12-15H2,1-7H3;2*1H
InChIKeyQXLAZXQJTGQQTL-UHFFFAOYSA-N
MW549.54 g/mol
LogP5.30
Rot. Bonds8

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

2-tert-butyl-4,11-bis[2-(dimethylamino)ethylamino]naphtho[2,3-f][1]benzofuran-5,10-dione;dihydrochloride (PubChem CID 51033259) has the molecular formula C28H38Cl2N4O3 and a molecular weight of 549.54 g/mol. Its IUPAC name is 2-tert-butyl-4,11-bis[2-(dimethylamino)ethylamino]naphtho[2,3-f][1]benzofuran-5,10-dione;dihydrochloride.

Molecular Properties

Compound Name2-tert-butyl-4,11-bis[2-(dimethylamino)ethylamino]naphtho[2,3-f][1]benzofuran-5,10-dione;dihydrochloride
PubChem CID51033259
Molecular FormulaC28H38Cl2N4O3
Molecular Weight549.54 g/mol
Exact Mass548.23
IUPAC Name2-tert-butyl-4,11-bis[2-(dimethylamino)ethylamino]naphtho[2,3-f][1]benzofuran-5,10-dione;dihydrochloride
SMILESCN(C)CCNc1c2c(c(NCCN(C)C)c3oc(C(C)(C)C)cc13)C(=O)c1ccccc1C2=O.Cl.Cl
InChIInChI=1S/C28H36N4O3.2ClH/c1-28(2,3)20-16-19-23(29-12-14-31(4)5)21-22(24(27(19)35-20)30-13-15-32(6)7)26(34)18-11-9-8-10-17(18)25(21)33;;/h8-11,16,29-30H,12-15H2,1-7H3;2*1H
InChIKeyQXLAZXQJTGQQTL-UHFFFAOYSA-N
XLogP5.30
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.54
LogP ≤ 55.30
H-Bond Donors ≤ 52
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': 'diaminobenzene_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,11-bis[2-(dimethylamino)ethylamino]naphtho[2,3-f][1]benzofuran-5,10-dione;dihydrochloride?
The IUPAC name of 2-tert-butyl-4,11-bis[2-(dimethylamino)ethylamino]naphtho[2,3-f][1]benzofuran-5,10-dione;dihydrochloride (CID 51033259) is 2-tert-butyl-4,11-bis[2-(dimethylamino)ethylamino]naphtho[2,3-f][1]benzofuran-5,10-dione;dihydrochloride.
What is the SMILES notation for 2-tert-butyl-4,11-bis[2-(dimethylamino)ethylamino]naphtho[2,3-f][1]benzofuran-5,10-dione;dihydrochloride?
The canonical SMILES for 2-tert-butyl-4,11-bis[2-(dimethylamino)ethylamino]naphtho[2,3-f][1]benzofuran-5,10-dione;dihydrochloride is CN(C)CCNc1c2c(c(NCCN(C)C)c3oc(C(C)(C)C)cc13)C(=O)c1ccccc1C2=O.Cl.Cl.
What is the InChIKey of 2-tert-butyl-4,11-bis[2-(dimethylamino)ethylamino]naphtho[2,3-f][1]benzofuran-5,10-dione;dihydrochloride?
The InChIKey is QXLAZXQJTGQQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3.2ClH/c1-28(2,3)20-16-19-23(29-12-14-31(4)5)21-22(24(27(19)35-20)30-13-15-32(6)7)26(34)18-11-9-8-10-17(18)25(21)33;;/h8-11,16,29-30H,12-15H2,1-7H3;2*1H.
What are the key properties of 2-tert-butyl-4,11-bis[2-(dimethylamino)ethylamino]naphtho[2,3-f][1]benzofuran-5,10-dione;dihydrochloride?
2-tert-butyl-4,11-bis[2-(dimethylamino)ethylamino]naphtho[2,3-f][1]benzofuran-5,10-dione;dihydrochloride has a molecular weight of 549.54 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,11-bis[2-(dimethylamino)ethylamino]naphtho[2,3-f][1]benzofuran-5,10-dione;dihydrochloride is sourced from PubChem (CID 51033259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).