[4-(2-hydrazinyl-2-oxoethyl)phenyl] 10-methylacridin-10-ium-9-carboxylate

C23H20N3O3+ — CID 59984058

IUPAC[4-(2-hydrazinyl-2-oxoethyl)phenyl] 10-methylacridin-10-ium-9-carboxylate
SMILESC[n+]1c2ccccc2c(C(=O)Oc2ccc(CC(=O)NN)cc2)c2ccccc21
InChIInChI=1S/C23H19N3O3/c1-26-19-8-4-2-6-17(19)22(18-7-3-5-9-20(18)26)23(28)29-16-12-10-15(11-13-16)14-21(27)25-24/h2-13,24,28H,14H2,1H3/p+1
InChIKeyDJMWGJHQNDHADU-UHFFFAOYSA-O
MW386.43 g/mol
LogP2.57
Rot. Bonds4

About [4-(2-hydrazinyl-2-oxoethyl)phenyl] 10-methylacridin-10-ium-9-carboxylate

[4-(2-hydrazinyl-2-oxoethyl)phenyl] 10-methylacridin-10-ium-9-carboxylate (PubChem CID 59984058) has the molecular formula C23H20N3O3+ and a molecular weight of 386.43 g/mol. Its IUPAC name is [4-(2-hydrazinyl-2-oxoethyl)phenyl] 10-methylacridin-10-ium-9-carboxylate.

Molecular Properties

Compound Name[4-(2-hydrazinyl-2-oxoethyl)phenyl] 10-methylacridin-10-ium-9-carboxylate
PubChem CID59984058
Molecular FormulaC23H20N3O3+
Molecular Weight386.43 g/mol
Exact Mass386.15
IUPAC Name[4-(2-hydrazinyl-2-oxoethyl)phenyl] 10-methylacridin-10-ium-9-carboxylate
SMILESC[n+]1c2ccccc2c(C(=O)Oc2ccc(CC(=O)NN)cc2)c2ccccc21
InChIInChI=1S/C23H19N3O3/c1-26-19-8-4-2-6-17(19)22(18-7-3-5-9-20(18)26)23(28)29-16-12-10-15(11-13-16)14-21(27)25-24/h2-13,24,28H,14H2,1H3/p+1
InChIKeyDJMWGJHQNDHADU-UHFFFAOYSA-O
XLogP2.57
TPSA85.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(2-hydrazinyl-2-oxoethyl)phenyl] 10-methylacridin-10-ium-9-carboxylate with MolForge

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Related Compounds

(4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 162192051
(4-chlorophenyl) 10-methylacridin-10-ium-9-carboxylate
CID 4090268
(2-ethylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 102474340
disodium;[4-(10-methylacridin-10-ium-9-carbonyl)oxyphenyl] phosphate
CID 21043493
(4-nitrophenyl) 10-methylacridin-10-ium-9-carboxylate
CID 15869224
phenyl 10-methyl-2-phosphonooxyacridin-10-ium-9-carboxylate
CID 21043485
[4-[3-oxo-3-(2-oxopyrrolidin-1-yl)oxypropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate
CID 71433921
phenyl 10-(2-methanidylpropan-2-yl)acridin-10-ium-9-carboxylate
CID 172523828
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 14855202
2-[4-[(2-methylpropan-2-yl)oxy]phenyl]acetohydrazide
CID 17245093
methyl 10-methylacridin-10-ium-9-carboxylate;methyl sulfate
CID 12813998
benzyl 2-(10-methylacridin-10-ium-9-yl)-2-oxoacetate
CID 89172589

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydrazinyl-2-oxoethyl)phenyl] 10-methylacridin-10-ium-9-carboxylate?
The IUPAC name of [4-(2-hydrazinyl-2-oxoethyl)phenyl] 10-methylacridin-10-ium-9-carboxylate (CID 59984058) is [4-(2-hydrazinyl-2-oxoethyl)phenyl] 10-methylacridin-10-ium-9-carboxylate.
What is the SMILES notation for [4-(2-hydrazinyl-2-oxoethyl)phenyl] 10-methylacridin-10-ium-9-carboxylate?
The canonical SMILES for [4-(2-hydrazinyl-2-oxoethyl)phenyl] 10-methylacridin-10-ium-9-carboxylate is C[n+]1c2ccccc2c(C(=O)Oc2ccc(CC(=O)NN)cc2)c2ccccc21.
What is the InChIKey of [4-(2-hydrazinyl-2-oxoethyl)phenyl] 10-methylacridin-10-ium-9-carboxylate?
The InChIKey is DJMWGJHQNDHADU-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H19N3O3/c1-26-19-8-4-2-6-17(19)22(18-7-3-5-9-20(18)26)23(28)29-16-12-10-15(11-13-16)14-21(27)25-24/h2-13,24,28H,14H2,1H3/p+1.
What are the key properties of [4-(2-hydrazinyl-2-oxoethyl)phenyl] 10-methylacridin-10-ium-9-carboxylate?
[4-(2-hydrazinyl-2-oxoethyl)phenyl] 10-methylacridin-10-ium-9-carboxylate has a molecular weight of 386.43 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydrazinyl-2-oxoethyl)phenyl] 10-methylacridin-10-ium-9-carboxylate is sourced from PubChem (CID 59984058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).