1,3,10-trimethylacridin-10-ium-9-carboxylate

C17H15NO2 — CID 23057245

IUPAC1,3,10-trimethylacridin-10-ium-9-carboxylate
SMILESCc1cc(C)c2c(C(=O)[O-])c3ccccc3[n+](C)c2c1
InChIInChI=1S/C17H15NO2/c1-10-8-11(2)15-14(9-10)18(3)13-7-5-4-6-12(13)16(15)17(19)20/h4-9H,1-3H3
InChIKeyWZKFCUJAQIUQQJ-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.80
Rot. Bonds1

About 1,3,10-trimethylacridin-10-ium-9-carboxylate

1,3,10-trimethylacridin-10-ium-9-carboxylate (PubChem CID 23057245) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1,3,10-trimethylacridin-10-ium-9-carboxylate.

Molecular Properties

Compound Name1,3,10-trimethylacridin-10-ium-9-carboxylate
PubChem CID23057245
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name1,3,10-trimethylacridin-10-ium-9-carboxylate
SMILESCc1cc(C)c2c(C(=O)[O-])c3ccccc3[n+](C)c2c1
InChIInChI=1S/C17H15NO2/c1-10-8-11(2)15-14(9-10)18(3)13-7-5-4-6-12(13)16(15)17(19)20/h4-9H,1-3H3
InChIKeyWZKFCUJAQIUQQJ-UHFFFAOYSA-N
XLogP1.80
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.80
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'}

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Related Compounds

CID 15229707
CID 15229707
1-[2,6-dimethyl-4-(trimethylazaniumyl)phenyl]-10-methylacridin-10-ium-9-carboxylate
CID 154085309
10-methylacridin-10-ium-9-carboxylic acid;yttrium
CID 167515495
3,5-dimethyl-2-(10-methylacridin-10-ium-9-yl)phenol
CID 154709083
(4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 162192051
gallium tris(2,4,6-trimethylbenzoate)
CID 22604109
CID 15288394
CID 15288394
2,6-bis(2,4,6-trimethylphenyl)benzoate
CID 102375892
2,3-difluoro-10-methyl-1-phenylacridin-10-ium-9-carboxylic acid
CID 140979144
methyl 10-methylacridin-10-ium-9-carboxylate;methyl sulfate
CID 12813998
(4-chlorophenyl) 10-methylacridin-10-ium-9-carboxylate
CID 4090268
2-[(10-methylacridin-10-ium-9-carbonyl)-(4-methylphenyl)sulfonylamino]acetic acid
CID 22013521

Frequently Asked Questions

What is the IUPAC name of 1,3,10-trimethylacridin-10-ium-9-carboxylate?
The IUPAC name of 1,3,10-trimethylacridin-10-ium-9-carboxylate (CID 23057245) is 1,3,10-trimethylacridin-10-ium-9-carboxylate.
What is the SMILES notation for 1,3,10-trimethylacridin-10-ium-9-carboxylate?
The canonical SMILES for 1,3,10-trimethylacridin-10-ium-9-carboxylate is Cc1cc(C)c2c(C(=O)[O-])c3ccccc3[n+](C)c2c1.
What is the InChIKey of 1,3,10-trimethylacridin-10-ium-9-carboxylate?
The InChIKey is WZKFCUJAQIUQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c1-10-8-11(2)15-14(9-10)18(3)13-7-5-4-6-12(13)16(15)17(19)20/h4-9H,1-3H3.
What are the key properties of 1,3,10-trimethylacridin-10-ium-9-carboxylate?
1,3,10-trimethylacridin-10-ium-9-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,10-trimethylacridin-10-ium-9-carboxylate is sourced from PubChem (CID 23057245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).