[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-(2-hydroxyethyl)azanium

C18H17N2O4+ — CID 7343695

IUPAC[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-(2-hydroxyethyl)azanium
SMILESO=C(C[NH2+]CCO)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H16N2O4/c21-9-8-19-10-15(22)20-14-7-3-6-13-16(14)18(24)12-5-2-1-4-11(12)17(13)23/h1-7,19,21H,8-10H2,(H,20,22)/p+1
InChIKeyUNMADWIGEWDKJT-UHFFFAOYSA-O
MW325.34 g/mol
LogP-0.04
Rot. Bonds5

About [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-(2-hydroxyethyl)azanium

[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-(2-hydroxyethyl)azanium (PubChem CID 7343695) has the molecular formula C18H17N2O4+ and a molecular weight of 325.34 g/mol. Its IUPAC name is [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-(2-hydroxyethyl)azanium
PubChem CID7343695
Molecular FormulaC18H17N2O4+
Molecular Weight325.34 g/mol
Exact Mass325.12
IUPAC Name[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-(2-hydroxyethyl)azanium
SMILESO=C(C[NH2+]CCO)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H16N2O4/c21-9-8-19-10-15(22)20-14-7-3-6-13-16(14)18(24)12-5-2-1-4-11(12)17(13)23/h1-7,19,21H,8-10H2,(H,20,22)/p+1
InChIKeyUNMADWIGEWDKJT-UHFFFAOYSA-O
XLogP-0.04
TPSA100.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
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 [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-(2-hydroxyethyl)azanium?
The IUPAC name of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-(2-hydroxyethyl)azanium (CID 7343695) is [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-(2-hydroxyethyl)azanium.
What is the SMILES notation for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-(2-hydroxyethyl)azanium?
The canonical SMILES for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-(2-hydroxyethyl)azanium is O=C(C[NH2+]CCO)Nc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-(2-hydroxyethyl)azanium?
The InChIKey is UNMADWIGEWDKJT-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16N2O4/c21-9-8-19-10-15(22)20-14-7-3-6-13-16(14)18(24)12-5-2-1-4-11(12)17(13)23/h1-7,19,21H,8-10H2,(H,20,22)/p+1.
What are the key properties of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-(2-hydroxyethyl)azanium?
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-(2-hydroxyethyl)azanium has a molecular weight of 325.34 g/mol, XLogP of -0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-(2-hydroxyethyl)azanium is sourced from PubChem (CID 7343695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).