1-[2,6-dimethyl-4-(trimethylazaniumyl)phenyl]-10-methylacridin-10-ium-9-carboxylate

C26H27N2O2+ — CID 154085309

IUPAC1-[2,6-dimethyl-4-(trimethylazaniumyl)phenyl]-10-methylacridin-10-ium-9-carboxylate
SMILESCc1cc([N+](C)(C)C)cc(C)c1-c1cccc2c1c(C(=O)[O-])c1ccccc1[n+]2C
InChIInChI=1S/C26H27N2O2/c1-16-14-18(28(4,5)6)15-17(2)23(16)20-11-9-13-22-24(20)25(26(29)30)19-10-7-8-12-21(19)27(22)3/h7-15H,1-6H3/q+1
InChIKeyQOASOGIMYCQJDH-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.66
Rot. Bonds3

About 1-[2,6-dimethyl-4-(trimethylazaniumyl)phenyl]-10-methylacridin-10-ium-9-carboxylate

1-[2,6-dimethyl-4-(trimethylazaniumyl)phenyl]-10-methylacridin-10-ium-9-carboxylate (PubChem CID 154085309) has the molecular formula C26H27N2O2+ and a molecular weight of 399.51 g/mol. Its IUPAC name is 1-[2,6-dimethyl-4-(trimethylazaniumyl)phenyl]-10-methylacridin-10-ium-9-carboxylate.

Molecular Properties

Compound Name1-[2,6-dimethyl-4-(trimethylazaniumyl)phenyl]-10-methylacridin-10-ium-9-carboxylate
PubChem CID154085309
Molecular FormulaC26H27N2O2+
Molecular Weight399.51 g/mol
Exact Mass399.21
IUPAC Name1-[2,6-dimethyl-4-(trimethylazaniumyl)phenyl]-10-methylacridin-10-ium-9-carboxylate
SMILESCc1cc([N+](C)(C)C)cc(C)c1-c1cccc2c1c(C(=O)[O-])c1ccccc1[n+]2C
InChIInChI=1S/C26H27N2O2/c1-16-14-18(28(4,5)6)15-17(2)23(16)20-11-9-13-22-24(20)25(26(29)30)19-10-7-8-12-21(19)27(22)3/h7-15H,1-6H3/q+1
InChIKeyQOASOGIMYCQJDH-UHFFFAOYSA-N
XLogP3.66
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-[2,6-dimethyl-4-(trimethylazaniumyl)phenyl]-10-methylacridin-10-ium-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dimethyl-4-(trimethylazaniumyl)phenyl]-10-methylacridin-10-ium-9-carboxylate?
The IUPAC name of 1-[2,6-dimethyl-4-(trimethylazaniumyl)phenyl]-10-methylacridin-10-ium-9-carboxylate (CID 154085309) is 1-[2,6-dimethyl-4-(trimethylazaniumyl)phenyl]-10-methylacridin-10-ium-9-carboxylate.
What is the SMILES notation for 1-[2,6-dimethyl-4-(trimethylazaniumyl)phenyl]-10-methylacridin-10-ium-9-carboxylate?
The canonical SMILES for 1-[2,6-dimethyl-4-(trimethylazaniumyl)phenyl]-10-methylacridin-10-ium-9-carboxylate is Cc1cc([N+](C)(C)C)cc(C)c1-c1cccc2c1c(C(=O)[O-])c1ccccc1[n+]2C.
What is the InChIKey of 1-[2,6-dimethyl-4-(trimethylazaniumyl)phenyl]-10-methylacridin-10-ium-9-carboxylate?
The InChIKey is QOASOGIMYCQJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N2O2/c1-16-14-18(28(4,5)6)15-17(2)23(16)20-11-9-13-22-24(20)25(26(29)30)19-10-7-8-12-21(19)27(22)3/h7-15H,1-6H3/q+1.
What are the key properties of 1-[2,6-dimethyl-4-(trimethylazaniumyl)phenyl]-10-methylacridin-10-ium-9-carboxylate?
1-[2,6-dimethyl-4-(trimethylazaniumyl)phenyl]-10-methylacridin-10-ium-9-carboxylate has a molecular weight of 399.51 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dimethyl-4-(trimethylazaniumyl)phenyl]-10-methylacridin-10-ium-9-carboxylate is sourced from PubChem (CID 154085309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).