(4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate

C44H36N2O4+2 — CID 162192051

IUPAC(4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate
SMILESCc1ccc(OC(=O)c2c3ccccc3[n+](C)c3ccccc23)cc1.Cc1ccc(OC(=O)c2c3ccccc3[n+](C)c3ccccc23)cc1
InChIInChI=1S/2C22H18NO2/c2*1-15-11-13-16(14-12-15)25-22(24)21-17-7-3-5-9-19(17)23(2)20-10-6-4-8-18(20)21/h2*3-14H,1-2H3/q2*+1
InChIKeyZQKXVRKPMXZVNQ-UHFFFAOYSA-N
MW656.78 g/mol
LogP8.69
Rot. Bonds4

About (4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate

(4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate (PubChem CID 162192051) has the molecular formula C44H36N2O4+2 and a molecular weight of 656.78 g/mol. Its IUPAC name is (4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate
PubChem CID162192051
Molecular FormulaC44H36N2O4+2
Molecular Weight656.78 g/mol
Exact Mass656.27
IUPAC Name(4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate
SMILESCc1ccc(OC(=O)c2c3ccccc3[n+](C)c3ccccc23)cc1.Cc1ccc(OC(=O)c2c3ccccc3[n+](C)c3ccccc23)cc1
InChIInChI=1S/2C22H18NO2/c2*1-15-11-13-16(14-12-15)25-22(24)21-17-7-3-5-9-19(17)23(2)20-10-6-4-8-18(20)21/h2*3-14H,1-2H3/q2*+1
InChIKeyZQKXVRKPMXZVNQ-UHFFFAOYSA-N
XLogP8.69
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.78
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(4-chlorophenyl) 10-methylacridin-10-ium-9-carboxylate
CID 4090268
disodium;[4-(10-methylacridin-10-ium-9-carbonyl)oxyphenyl] phosphate
CID 21043493
(4-nitrophenyl) 10-methylacridin-10-ium-9-carboxylate
CID 15869224
[4-(2-hydrazinyl-2-oxoethyl)phenyl] 10-methylacridin-10-ium-9-carboxylate
CID 59984058
phenyl 10-methyl-2-phosphonooxyacridin-10-ium-9-carboxylate
CID 21043485
(2-ethylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 102474340
CID 15229707
CID 15229707
CID 15288394
CID 15288394
phenyl 10-(2-methanidylpropan-2-yl)acridin-10-ium-9-carboxylate
CID 172523828
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
10-methylacridin-10-ium-9-carboxylic acid;yttrium
CID 167515495
[4-[3-oxo-3-(2-oxopyrrolidin-1-yl)oxypropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate
CID 71433921

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate?
The IUPAC name of (4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate (CID 162192051) is (4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate.
What is the SMILES notation for (4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate?
The canonical SMILES for (4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate is Cc1ccc(OC(=O)c2c3ccccc3[n+](C)c3ccccc23)cc1.Cc1ccc(OC(=O)c2c3ccccc3[n+](C)c3ccccc23)cc1.
What is the InChIKey of (4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate?
The InChIKey is ZQKXVRKPMXZVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H18NO2/c2*1-15-11-13-16(14-12-15)25-22(24)21-17-7-3-5-9-19(17)23(2)20-10-6-4-8-18(20)21/h2*3-14H,1-2H3/q2*+1.
What are the key properties of (4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate?
(4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate has a molecular weight of 656.78 g/mol, XLogP of 8.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate is sourced from PubChem (CID 162192051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).