N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]-2-pyridin-1-ium-1-ylacetamide

C23H20N3O4+ — CID 169006741

IUPACN-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]-2-pyridin-1-ium-1-ylacetamide
SMILESO=C(C[n+]1ccccc1)NCCNc1ccc(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H19N3O4/c27-18-9-8-17(24-10-11-25-19(28)14-26-12-4-1-5-13-26)20-21(18)23(30)16-7-3-2-6-15(16)22(20)29/h1-9,12-13H,10-11,14H2,(H2-,24,25,27,28,29,30)/p+1
InChIKeyHRBXJSWBHBAHJP-UHFFFAOYSA-O
MW402.43 g/mol
LogP1.68
Rot. Bonds6

About N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]-2-pyridin-1-ium-1-ylacetamide

N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]-2-pyridin-1-ium-1-ylacetamide (PubChem CID 169006741) has the molecular formula C23H20N3O4+ and a molecular weight of 402.43 g/mol. Its IUPAC name is N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]-2-pyridin-1-ium-1-ylacetamide.

Molecular Properties

Compound NameN-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]-2-pyridin-1-ium-1-ylacetamide
PubChem CID169006741
Molecular FormulaC23H20N3O4+
Molecular Weight402.43 g/mol
Exact Mass402.14
IUPAC NameN-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]-2-pyridin-1-ium-1-ylacetamide
SMILESO=C(C[n+]1ccccc1)NCCNc1ccc(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H19N3O4/c27-18-9-8-17(24-10-11-25-19(28)14-26-12-4-1-5-13-26)20-21(18)23(30)16-7-3-2-6-15(16)22(20)29/h1-9,12-13H,10-11,14H2,(H2-,24,25,27,28,29,30)/p+1
InChIKeyHRBXJSWBHBAHJP-UHFFFAOYSA-O
XLogP1.68
TPSA99.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]butanamide
CID 71188680
(2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide
CID 54590172
1-hydroxy-4-[2-(2-hydroxyethoxy)ethylamino]anthracene-9,10-dione
CID 135183207
1,4-bis[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]anthracene-9,10-dione;1-hydroxy-4-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]anthracene-9,10-dione
CID 54531479
1-(2,2-difluoropropylamino)-4-hydroxyanthracene-9,10-dione
CID 154257924
[(2S)-1-[2-[[4-[2-[[(2S)-2-(carboxyamino)-3-hydroxypropanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamic acid
CID 70407771
2-[[4-(carboxymethylamino)-9,10-dioxoanthracen-1-yl]amino]acetic acid
CID 135183133
N-[2-[(4-methoxy-9,10-dioxoanthracen-1-yl)amino]ethyl]acetamide
CID 13380581
(2R)-2-amino-N-[2-[[4-(2-aminoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide
CID 67666979
1,5-dihydroxy-4,8-bis[2-(methylamino)ethylamino]anthracene-9,10-dione
CID 54278326
2-[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid;N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]formamide
CID 142401238
1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethane
CID 171638845

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]-2-pyridin-1-ium-1-ylacetamide?
The IUPAC name of N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]-2-pyridin-1-ium-1-ylacetamide (CID 169006741) is N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]-2-pyridin-1-ium-1-ylacetamide.
What is the SMILES notation for N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]-2-pyridin-1-ium-1-ylacetamide?
The canonical SMILES for N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]-2-pyridin-1-ium-1-ylacetamide is O=C(C[n+]1ccccc1)NCCNc1ccc(O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]-2-pyridin-1-ium-1-ylacetamide?
The InChIKey is HRBXJSWBHBAHJP-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H19N3O4/c27-18-9-8-17(24-10-11-25-19(28)14-26-12-4-1-5-13-26)20-21(18)23(30)16-7-3-2-6-15(16)22(20)29/h1-9,12-13H,10-11,14H2,(H2-,24,25,27,28,29,30)/p+1.
What are the key properties of N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]-2-pyridin-1-ium-1-ylacetamide?
N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]-2-pyridin-1-ium-1-ylacetamide has a molecular weight of 402.43 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]-2-pyridin-1-ium-1-ylacetamide is sourced from PubChem (CID 169006741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).