N-(6-hydroxyhexyl)-9,10-dioxoanthracene-2-carboxamide

C21H21NO4 — CID 18624450

IUPACN-(6-hydroxyhexyl)-9,10-dioxoanthracene-2-carboxamide
SMILESO=C(NCCCCCCO)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H21NO4/c23-12-6-2-1-5-11-22-21(26)14-9-10-17-18(13-14)20(25)16-8-4-3-7-15(16)19(17)24/h3-4,7-10,13,23H,1-2,5-6,11-12H2,(H,22,26)
InChIKeyXWJPCNHGDFOETB-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.74
Rot. Bonds7

About N-(6-hydroxyhexyl)-9,10-dioxoanthracene-2-carboxamide

N-(6-hydroxyhexyl)-9,10-dioxoanthracene-2-carboxamide (PubChem CID 18624450) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is N-(6-hydroxyhexyl)-9,10-dioxoanthracene-2-carboxamide.

Molecular Properties

Compound NameN-(6-hydroxyhexyl)-9,10-dioxoanthracene-2-carboxamide
PubChem CID18624450
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC NameN-(6-hydroxyhexyl)-9,10-dioxoanthracene-2-carboxamide
SMILESO=C(NCCCCCCO)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H21NO4/c23-12-6-2-1-5-11-22-21(26)14-9-10-17-18(13-14)20(25)16-8-4-3-7-15(16)19(17)24/h3-4,7-10,13,23H,1-2,5-6,11-12H2,(H,22,26)
InChIKeyXWJPCNHGDFOETB-UHFFFAOYSA-N
XLogP2.74
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-(6-hydroxyhexyl)-9,10-dioxoanthracene-2-carboxamide?
The IUPAC name of N-(6-hydroxyhexyl)-9,10-dioxoanthracene-2-carboxamide (CID 18624450) is N-(6-hydroxyhexyl)-9,10-dioxoanthracene-2-carboxamide.
What is the SMILES notation for N-(6-hydroxyhexyl)-9,10-dioxoanthracene-2-carboxamide?
The canonical SMILES for N-(6-hydroxyhexyl)-9,10-dioxoanthracene-2-carboxamide is O=C(NCCCCCCO)c1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of N-(6-hydroxyhexyl)-9,10-dioxoanthracene-2-carboxamide?
The InChIKey is XWJPCNHGDFOETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c23-12-6-2-1-5-11-22-21(26)14-9-10-17-18(13-14)20(25)16-8-4-3-7-15(16)19(17)24/h3-4,7-10,13,23H,1-2,5-6,11-12H2,(H,22,26).
What are the key properties of N-(6-hydroxyhexyl)-9,10-dioxoanthracene-2-carboxamide?
N-(6-hydroxyhexyl)-9,10-dioxoanthracene-2-carboxamide has a molecular weight of 351.40 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-hydroxyhexyl)-9,10-dioxoanthracene-2-carboxamide is sourced from PubChem (CID 18624450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).