(2-ethylphenyl) 10-methylacridin-10-ium-9-carboxylate

C23H20NO2+ — CID 102474340

IUPAC(2-ethylphenyl) 10-methylacridin-10-ium-9-carboxylate
SMILESCCc1ccccc1OC(=O)c1c2ccccc2[n+](C)c2ccccc12
InChIInChI=1S/C23H20NO2/c1-3-16-10-4-9-15-21(16)26-23(25)22-17-11-5-7-13-19(17)24(2)20-14-8-6-12-18(20)22/h4-15H,3H2,1-2H3/q+1
InChIKeyAESPQCBZNMYYRI-UHFFFAOYSA-N
MW342.42 g/mol
LogP4.60
Rot. Bonds3

About (2-ethylphenyl) 10-methylacridin-10-ium-9-carboxylate

(2-ethylphenyl) 10-methylacridin-10-ium-9-carboxylate (PubChem CID 102474340) has the molecular formula C23H20NO2+ and a molecular weight of 342.42 g/mol. Its IUPAC name is (2-ethylphenyl) 10-methylacridin-10-ium-9-carboxylate.

Molecular Properties

Compound Name(2-ethylphenyl) 10-methylacridin-10-ium-9-carboxylate
PubChem CID102474340
Molecular FormulaC23H20NO2+
Molecular Weight342.42 g/mol
Exact Mass342.15
IUPAC Name(2-ethylphenyl) 10-methylacridin-10-ium-9-carboxylate
SMILESCCc1ccccc1OC(=O)c1c2ccccc2[n+](C)c2ccccc12
InChIInChI=1S/C23H20NO2/c1-3-16-10-4-9-15-21(16)26-23(25)22-17-11-5-7-13-19(17)24(2)20-14-8-6-12-18(20)22/h4-15H,3H2,1-2H3/q+1
InChIKeyAESPQCBZNMYYRI-UHFFFAOYSA-N
XLogP4.60
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2-ethylphenyl) acridin-10-ium-9-carboxylate
CID 102474332
[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate
CID 102286973
[4-(2-hydrazinyl-2-oxoethyl)phenyl] 10-methylacridin-10-ium-9-carboxylate
CID 59984058
(4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 162192051
(4-chlorophenyl) 10-methylacridin-10-ium-9-carboxylate
CID 4090268
disodium;[4-(10-methylacridin-10-ium-9-carbonyl)oxyphenyl] phosphate
CID 21043493
bis(2-ethylphenyl) 2,2-dimethylpropanedioate
CID 91723973
CID 15288394
CID 15288394
10-methylacridin-10-ium-9-carboxylic acid;yttrium
CID 167515495
(2-ethylphenyl) 6-methoxypyridine-3-carboxylate
CID 78826820
methyl 10-methylacridin-10-ium-9-carboxylate;methyl sulfate
CID 12813998
(2-ethylphenyl) methyl carbonate
CID 67179071

Frequently Asked Questions

What is the IUPAC name of (2-ethylphenyl) 10-methylacridin-10-ium-9-carboxylate?
The IUPAC name of (2-ethylphenyl) 10-methylacridin-10-ium-9-carboxylate (CID 102474340) is (2-ethylphenyl) 10-methylacridin-10-ium-9-carboxylate.
What is the SMILES notation for (2-ethylphenyl) 10-methylacridin-10-ium-9-carboxylate?
The canonical SMILES for (2-ethylphenyl) 10-methylacridin-10-ium-9-carboxylate is CCc1ccccc1OC(=O)c1c2ccccc2[n+](C)c2ccccc12.
What is the InChIKey of (2-ethylphenyl) 10-methylacridin-10-ium-9-carboxylate?
The InChIKey is AESPQCBZNMYYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20NO2/c1-3-16-10-4-9-15-21(16)26-23(25)22-17-11-5-7-13-19(17)24(2)20-14-8-6-12-18(20)22/h4-15H,3H2,1-2H3/q+1.
What are the key properties of (2-ethylphenyl) 10-methylacridin-10-ium-9-carboxylate?
(2-ethylphenyl) 10-methylacridin-10-ium-9-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylphenyl) 10-methylacridin-10-ium-9-carboxylate is sourced from PubChem (CID 102474340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).