2-[2-[(4-amino-3-methoxy-9,10-dioxoanthracen-1-yl)amino]benzoyl]oxyethyl-dimethylazanium

C26H26N3O5+ — CID 158871904

IUPAC2-[2-[(4-amino-3-methoxy-9,10-dioxoanthracen-1-yl)amino]benzoyl]oxyethyl-dimethylazanium
SMILESCOc1cc(Nc2ccccc2C(=O)OCC[NH+](C)C)c2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H25N3O5/c1-29(2)12-13-34-26(32)17-10-6-7-11-18(17)28-19-14-20(33-3)23(27)22-21(19)24(30)15-8-4-5-9-16(15)25(22)31/h4-11,14,28H,12-13,27H2,1-3H3/p+1
InChIKeyJBYJERDWEPMHID-UHFFFAOYSA-O
MW460.51 g/mol
LogP2.10
Rot. Bonds7

About 2-[2-[(4-amino-3-methoxy-9,10-dioxoanthracen-1-yl)amino]benzoyl]oxyethyl-dimethylazanium

2-[2-[(4-amino-3-methoxy-9,10-dioxoanthracen-1-yl)amino]benzoyl]oxyethyl-dimethylazanium (PubChem CID 158871904) has the molecular formula C26H26N3O5+ and a molecular weight of 460.51 g/mol. Its IUPAC name is 2-[2-[(4-amino-3-methoxy-9,10-dioxoanthracen-1-yl)amino]benzoyl]oxyethyl-dimethylazanium.

Molecular Properties

Compound Name2-[2-[(4-amino-3-methoxy-9,10-dioxoanthracen-1-yl)amino]benzoyl]oxyethyl-dimethylazanium
PubChem CID158871904
Molecular FormulaC26H26N3O5+
Molecular Weight460.51 g/mol
Exact Mass460.19
IUPAC Name2-[2-[(4-amino-3-methoxy-9,10-dioxoanthracen-1-yl)amino]benzoyl]oxyethyl-dimethylazanium
SMILESCOc1cc(Nc2ccccc2C(=O)OCC[NH+](C)C)c2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H25N3O5/c1-29(2)12-13-34-26(32)17-10-6-7-11-18(17)28-19-14-20(33-3)23(27)22-21(19)24(30)15-8-4-5-9-16(15)25(22)31/h4-11,14,28H,12-13,27H2,1-3H3/p+1
InChIKeyJBYJERDWEPMHID-UHFFFAOYSA-O
XLogP2.10
TPSA112.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[2-[(4-amino-3-methoxy-9,10-dioxoanthracen-1-yl)amino]benzoyl]oxyethyl-dimethylazanium with MolForge

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Related Compounds

N-(4-amino-3-methoxy-9,10-dioxoanthracen-1-yl)acetamide
CID 3019962
1-amino-2-methoxy-4-(1,3-thiazol-2-ylamino)anthracene-9,10-dione
CID 71384876
3-(2-methoxybenzoyl)oxypropyl-dimethylazanium chloride
CID 44655251
1-amino-4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonate
CID 59448190
1-amino-4-anilino-2-[2-(dimethylamino)ethoxy]anthracene-9,10-dione;methane
CID 158516928
2-[(4-amino-9,10-dioxo-3-sulfanylanthracen-1-yl)amino]-5-chlorobenzoic acid
CID 145469104
2-(2-bromobenzoyl)oxyethyl-dimethylazanium chloride
CID 44658058
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 3677014
4-[(4-amino-3-dodecoxy-9,10-dioxoanthracen-1-yl)amino]benzenesulfonic acid
CID 3019955
methyl 4-[4-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]phenoxy]benzoate
CID 21195063
[1-amino-4-(3-aminoanilino)-9,10-dioxoanthracen-2-yl] hydrogen sulfate
CID 70131336
(2-methoxy-5-methylphenyl)methyl 9,10-dioxoanthracene-1-carboxylate
CID 8867472

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-amino-3-methoxy-9,10-dioxoanthracen-1-yl)amino]benzoyl]oxyethyl-dimethylazanium?
The IUPAC name of 2-[2-[(4-amino-3-methoxy-9,10-dioxoanthracen-1-yl)amino]benzoyl]oxyethyl-dimethylazanium (CID 158871904) is 2-[2-[(4-amino-3-methoxy-9,10-dioxoanthracen-1-yl)amino]benzoyl]oxyethyl-dimethylazanium.
What is the SMILES notation for 2-[2-[(4-amino-3-methoxy-9,10-dioxoanthracen-1-yl)amino]benzoyl]oxyethyl-dimethylazanium?
The canonical SMILES for 2-[2-[(4-amino-3-methoxy-9,10-dioxoanthracen-1-yl)amino]benzoyl]oxyethyl-dimethylazanium is COc1cc(Nc2ccccc2C(=O)OCC[NH+](C)C)c2c(c1N)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-[2-[(4-amino-3-methoxy-9,10-dioxoanthracen-1-yl)amino]benzoyl]oxyethyl-dimethylazanium?
The InChIKey is JBYJERDWEPMHID-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H25N3O5/c1-29(2)12-13-34-26(32)17-10-6-7-11-18(17)28-19-14-20(33-3)23(27)22-21(19)24(30)15-8-4-5-9-16(15)25(22)31/h4-11,14,28H,12-13,27H2,1-3H3/p+1.
What are the key properties of 2-[2-[(4-amino-3-methoxy-9,10-dioxoanthracen-1-yl)amino]benzoyl]oxyethyl-dimethylazanium?
2-[2-[(4-amino-3-methoxy-9,10-dioxoanthracen-1-yl)amino]benzoyl]oxyethyl-dimethylazanium has a molecular weight of 460.51 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-amino-3-methoxy-9,10-dioxoanthracen-1-yl)amino]benzoyl]oxyethyl-dimethylazanium is sourced from PubChem (CID 158871904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).