N-[4-[amino-(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]benzamide

C35H21N3O6 — CID 70556203

IUPACN-[4-[amino-(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]benzamide
SMILESNN(c1ccc(O)c2c1C(=O)c1ccccc1C2=O)c1ccc(NC(=O)c2ccccc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C35H21N3O6/c36-38(25-16-17-26(39)30-29(25)33(42)21-12-6-7-13-22(21)34(30)43)24-15-14-23(37-35(44)18-8-2-1-3-9-18)27-28(24)32(41)20-11-5-4-10-19(20)31(27)40/h1-17,39H,36H2,(H,37,44)
InChIKeyGTEZPFXTYISSHL-UHFFFAOYSA-N
MW579.57 g/mol
LogP5.21
Rot. Bonds4

About N-[4-[amino-(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]benzamide

N-[4-[amino-(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]benzamide (PubChem CID 70556203) has the molecular formula C35H21N3O6 and a molecular weight of 579.57 g/mol. Its IUPAC name is N-[4-[amino-(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]benzamide.

Molecular Properties

Compound NameN-[4-[amino-(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]benzamide
PubChem CID70556203
Molecular FormulaC35H21N3O6
Molecular Weight579.57 g/mol
Exact Mass579.14
IUPAC NameN-[4-[amino-(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]benzamide
SMILESNN(c1ccc(O)c2c1C(=O)c1ccccc1C2=O)c1ccc(NC(=O)c2ccccc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C35H21N3O6/c36-38(25-16-17-26(39)30-29(25)33(42)21-12-6-7-13-22(21)34(30)43)24-15-14-23(37-35(44)18-8-2-1-3-9-18)27-28(24)32(41)20-11-5-4-10-19(20)31(27)40/h1-17,39H,36H2,(H,37,44)
InChIKeyGTEZPFXTYISSHL-UHFFFAOYSA-N
XLogP5.21
TPSA146.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.57
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[amino-(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]benzamide?
The IUPAC name of N-[4-[amino-(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]benzamide (CID 70556203) is N-[4-[amino-(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]benzamide.
What is the SMILES notation for N-[4-[amino-(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]benzamide?
The canonical SMILES for N-[4-[amino-(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]benzamide is NN(c1ccc(O)c2c1C(=O)c1ccccc1C2=O)c1ccc(NC(=O)c2ccccc2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of N-[4-[amino-(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]benzamide?
The InChIKey is GTEZPFXTYISSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N3O6/c36-38(25-16-17-26(39)30-29(25)33(42)21-12-6-7-13-22(21)34(30)43)24-15-14-23(37-35(44)18-8-2-1-3-9-18)27-28(24)32(41)20-11-5-4-10-19(20)31(27)40/h1-17,39H,36H2,(H,37,44).
What are the key properties of N-[4-[amino-(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]benzamide?
N-[4-[amino-(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]benzamide has a molecular weight of 579.57 g/mol, XLogP of 5.21, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[amino-(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]benzamide is sourced from PubChem (CID 70556203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).