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

C22H18NO2+ — CID 102474332

IUPAC(2-ethylphenyl) acridin-10-ium-9-carboxylate
SMILESCCc1ccccc1OC(=O)c1c2ccccc2[nH+]c2ccccc12
InChIInChI=1S/C22H17NO2/c1-2-15-9-3-8-14-20(15)25-22(24)21-16-10-4-6-12-18(16)23-19-13-7-5-11-17(19)21/h3-14H,2H2,1H3/p+1
InChIKeyNRUGEMWLLRBBRT-UHFFFAOYSA-O
MW328.39 g/mol
LogP4.59
Rot. Bonds3

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

(2-ethylphenyl) acridin-10-ium-9-carboxylate (PubChem CID 102474332) has the molecular formula C22H18NO2+ and a molecular weight of 328.39 g/mol. Its IUPAC name is (2-ethylphenyl) acridin-10-ium-9-carboxylate.

Molecular Properties

Compound Name(2-ethylphenyl) acridin-10-ium-9-carboxylate
PubChem CID102474332
Molecular FormulaC22H18NO2+
Molecular Weight328.39 g/mol
Exact Mass328.13
IUPAC Name(2-ethylphenyl) acridin-10-ium-9-carboxylate
SMILESCCc1ccccc1OC(=O)c1c2ccccc2[nH+]c2ccccc12
InChIInChI=1S/C22H17NO2/c1-2-15-9-3-8-14-20(15)25-22(24)21-16-10-4-6-12-18(16)23-19-13-7-5-11-17(19)21/h3-14H,2H2,1H3/p+1
InChIKeyNRUGEMWLLRBBRT-UHFFFAOYSA-O
XLogP4.59
TPSA40.44 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(2-ethylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 102474340
CID 87722610
CID 87722610
(2-ethylphenyl) methyl carbonate
CID 67179071
4-(2-ethylphenoxy)-4-oxobutanoic acid
CID 54077022
bis(2-ethylphenyl) 2,2-dimethylpropanedioate
CID 91723973
[2-(hydroxymethyl)phenyl] propanoate
CID 57284127
carboxy (2-ethylphenyl) carbonate
CID 150563443
(2-ethylphenyl) 2-methylbut-2-enoate
CID 175294734
(2-ethylphenyl) 2,2-dimethylbutanoate
CID 174752063
(2-ethylphenyl) 2-tert-butylsulfanylacetate
CID 78782017
8-(2-ethylphenoxy)-8-oxooctanoic acid
CID 152546684
(2-ethylphenyl) 6-methoxypyridine-3-carboxylate
CID 78826820

Frequently Asked Questions

What is the IUPAC name of (2-ethylphenyl) acridin-10-ium-9-carboxylate?
The IUPAC name of (2-ethylphenyl) acridin-10-ium-9-carboxylate (CID 102474332) is (2-ethylphenyl) acridin-10-ium-9-carboxylate.
What is the SMILES notation for (2-ethylphenyl) acridin-10-ium-9-carboxylate?
The canonical SMILES for (2-ethylphenyl) acridin-10-ium-9-carboxylate is CCc1ccccc1OC(=O)c1c2ccccc2[nH+]c2ccccc12.
What is the InChIKey of (2-ethylphenyl) acridin-10-ium-9-carboxylate?
The InChIKey is NRUGEMWLLRBBRT-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H17NO2/c1-2-15-9-3-8-14-20(15)25-22(24)21-16-10-4-6-12-18(16)23-19-13-7-5-11-17(19)21/h3-14H,2H2,1H3/p+1.
What are the key properties of (2-ethylphenyl) acridin-10-ium-9-carboxylate?
(2-ethylphenyl) acridin-10-ium-9-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylphenyl) acridin-10-ium-9-carboxylate is sourced from PubChem (CID 102474332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).