(2S)-N-(9,10-dioxoanthracen-2-yl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide

C22H17N2O4+ — CID 8773614

IUPAC(2S)-N-(9,10-dioxoanthracen-2-yl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)[n+]1cccc(O)c1
InChIInChI=1S/C22H16N2O4/c1-13(24-10-4-5-15(25)12-24)22(28)23-14-8-9-18-19(11-14)21(27)17-7-3-2-6-16(17)20(18)26/h2-13H,1H3,(H-,23,25,26,28)/p+1/t13-/m0/s1
InChIKeyZHPYHWFRXQKHJZ-ZDUSSCGKSA-O
MW373.39 g/mol
LogP2.65
Rot. Bonds3

About (2S)-N-(9,10-dioxoanthracen-2-yl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide

(2S)-N-(9,10-dioxoanthracen-2-yl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide (PubChem CID 8773614) has the molecular formula C22H17N2O4+ and a molecular weight of 373.39 g/mol. Its IUPAC name is (2S)-N-(9,10-dioxoanthracen-2-yl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(9,10-dioxoanthracen-2-yl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide
PubChem CID8773614
Molecular FormulaC22H17N2O4+
Molecular Weight373.39 g/mol
Exact Mass373.12
IUPAC Name(2S)-N-(9,10-dioxoanthracen-2-yl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)[n+]1cccc(O)c1
InChIInChI=1S/C22H16N2O4/c1-13(24-10-4-5-15(25)12-24)22(28)23-14-8-9-18-19(11-14)21(27)17-7-3-2-6-16(17)20(18)26/h2-13H,1H3,(H-,23,25,26,28)/p+1/t13-/m0/s1
InChIKeyZHPYHWFRXQKHJZ-ZDUSSCGKSA-O
XLogP2.65
TPSA87.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-(9,10-dioxoanthracen-2-yl)propanamide
CID 8830953
(2S)-N-(4-acetylphenyl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide
CID 8773398
(2R)-2-(3-hydroxypyridin-1-ium-1-yl)-N-(4-phenoxyphenyl)propanamide
CID 8773410
(2R)-2-(3-hydroxypyridin-1-ium-1-yl)-N-(2-methoxyphenyl)propanamide
CID 8773631
(2R)-2-(3-hydroxypyridin-1-ium-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 8773605
N-(9,10-dioxoanthracen-2-yl)acetamide;ethane
CID 143974024
N-(9,10-dioxoanthracen-2-yl)propanamide
CID 2871272
[(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 8759898
[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] butanoate
CID 7796781
(2S)-N-(9,10-dioxoanthracen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 8605480
(2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-phenylpropanamide
CID 8830820
(2S)-N-(4-fluorophenyl)-2-(3-phenylpyridin-1-ium-1-yl)propanamide
CID 8876427

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(9,10-dioxoanthracen-2-yl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide?
The IUPAC name of (2S)-N-(9,10-dioxoanthracen-2-yl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide (CID 8773614) is (2S)-N-(9,10-dioxoanthracen-2-yl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(9,10-dioxoanthracen-2-yl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide?
The canonical SMILES for (2S)-N-(9,10-dioxoanthracen-2-yl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide is C[C@@H](C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)[n+]1cccc(O)c1.
What is the InChIKey of (2S)-N-(9,10-dioxoanthracen-2-yl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide?
The InChIKey is ZHPYHWFRXQKHJZ-ZDUSSCGKSA-O. The full InChI is InChI=1S/C22H16N2O4/c1-13(24-10-4-5-15(25)12-24)22(28)23-14-8-9-18-19(11-14)21(27)17-7-3-2-6-16(17)20(18)26/h2-13H,1H3,(H-,23,25,26,28)/p+1/t13-/m0/s1.
What are the key properties of (2S)-N-(9,10-dioxoanthracen-2-yl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide?
(2S)-N-(9,10-dioxoanthracen-2-yl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide has a molecular weight of 373.39 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(9,10-dioxoanthracen-2-yl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide is sourced from PubChem (CID 8773614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).