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

C24H19N2O4+ — CID 8830953

IUPAC(2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-(9,10-dioxoanthracen-2-yl)propanamide
SMILESCC(=O)c1ccc[n+]([C@@H](C)C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C24H18N2O4/c1-14(26-11-5-6-16(13-26)15(2)27)24(30)25-17-9-10-20-21(12-17)23(29)19-8-4-3-7-18(19)22(20)28/h3-14H,1-2H3/p+1/t14-/m0/s1
InChIKeyWMNWOPJQNHMOEC-AWEZNQCLSA-O
MW399.43 g/mol
LogP3.15
Rot. Bonds4

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

(2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-(9,10-dioxoanthracen-2-yl)propanamide (PubChem CID 8830953) has the molecular formula C24H19N2O4+ and a molecular weight of 399.43 g/mol. Its IUPAC name is (2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-(9,10-dioxoanthracen-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-(9,10-dioxoanthracen-2-yl)propanamide
PubChem CID8830953
Molecular FormulaC24H19N2O4+
Molecular Weight399.43 g/mol
Exact Mass399.13
IUPAC Name(2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-(9,10-dioxoanthracen-2-yl)propanamide
SMILESCC(=O)c1ccc[n+]([C@@H](C)C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C24H18N2O4/c1-14(26-11-5-6-16(13-26)15(2)27)24(30)25-17-9-10-20-21(12-17)23(29)19-8-4-3-7-18(19)22(20)28/h3-14H,1-2H3/p+1/t14-/m0/s1
InChIKeyWMNWOPJQNHMOEC-AWEZNQCLSA-O
XLogP3.15
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
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)-N-(9,10-dioxoanthracen-2-yl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide
CID 8773614
(2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-phenylpropanamide
CID 8830820
(2R)-2-(3-acetylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide
CID 8830754
(2S)-N-(4-acetylphenyl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide
CID 8773398
(2R)-2-(3-acetylpyridin-1-ium-1-yl)-N-(4-morpholin-4-ylphenyl)propanamide
CID 8830923
N-(9,10-dioxoanthracen-2-yl)acetamide;ethane
CID 143974024
1-[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl]pyridin-1-ium-3-carboxamide
CID 8831673
[(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 8759898
(2S)-N-(3-acetylphenyl)-2-(4-methylpyridin-1-ium-1-yl)propanamide
CID 8827056
N-(9,10-dioxoanthracen-2-yl)-9,10-dioxoanthracene-2-carboxamide
CID 122363971
N-(9,10-dioxoanthracen-2-yl)propanamide
CID 2871272
(2S)-N-(9,10-dioxoanthracen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 8605480

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-(9,10-dioxoanthracen-2-yl)propanamide?
The IUPAC name of (2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-(9,10-dioxoanthracen-2-yl)propanamide (CID 8830953) is (2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-(9,10-dioxoanthracen-2-yl)propanamide.
What is the SMILES notation for (2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-(9,10-dioxoanthracen-2-yl)propanamide?
The canonical SMILES for (2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-(9,10-dioxoanthracen-2-yl)propanamide is CC(=O)c1ccc[n+]([C@@H](C)C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1.
What is the InChIKey of (2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-(9,10-dioxoanthracen-2-yl)propanamide?
The InChIKey is WMNWOPJQNHMOEC-AWEZNQCLSA-O. The full InChI is InChI=1S/C24H18N2O4/c1-14(26-11-5-6-16(13-26)15(2)27)24(30)25-17-9-10-20-21(12-17)23(29)19-8-4-3-7-18(19)22(20)28/h3-14H,1-2H3/p+1/t14-/m0/s1.
What are the key properties of (2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-(9,10-dioxoanthracen-2-yl)propanamide?
(2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-(9,10-dioxoanthracen-2-yl)propanamide has a molecular weight of 399.43 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-(9,10-dioxoanthracen-2-yl)propanamide is sourced from PubChem (CID 8830953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).