(1-methylimidazol-1-ium-1-yl)methyl 9-methylxanthene-9-carboxylate chloride

C20H19ClN2O3 — CID 10666886

IUPAC(1-methylimidazol-1-ium-1-yl)methyl 9-methylxanthene-9-carboxylate chloride
SMILESCC1(C(=O)OC[N+]2(C)C=CN=C2)c2ccccc2Oc2ccccc21.[Cl-]
InChIInChI=1S/C20H19N2O3.ClH/c1-20(19(23)24-14-22(2)12-11-21-13-22)15-7-3-5-9-17(15)25-18-10-6-4-8-16(18)20;/h3-13H,14H2,1-2H3;1H/q+1;/p-1
InChIKeyUBZGKZLSRMLKHJ-UHFFFAOYSA-M
MW370.84 g/mol
LogP0.56
Rot. Bonds3

About (1-methylimidazol-1-ium-1-yl)methyl 9-methylxanthene-9-carboxylate chloride

(1-methylimidazol-1-ium-1-yl)methyl 9-methylxanthene-9-carboxylate chloride (PubChem CID 10666886) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is (1-methylimidazol-1-ium-1-yl)methyl 9-methylxanthene-9-carboxylate chloride.

Molecular Properties

Compound Name(1-methylimidazol-1-ium-1-yl)methyl 9-methylxanthene-9-carboxylate chloride
PubChem CID10666886
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Name(1-methylimidazol-1-ium-1-yl)methyl 9-methylxanthene-9-carboxylate chloride
SMILESCC1(C(=O)OC[N+]2(C)C=CN=C2)c2ccccc2Oc2ccccc21.[Cl-]
InChIInChI=1S/C20H19N2O3.ClH/c1-20(19(23)24-14-22(2)12-11-21-13-22)15-7-3-5-9-17(15)25-18-10-6-4-8-16(18)20;/h3-13H,14H2,1-2H3;1H/q+1;/p-1
InChIKeyUBZGKZLSRMLKHJ-UHFFFAOYSA-M
XLogP0.56
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S,4R,5R)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylxanthene-9-carboxylate bromide
CID 10174035
phenyl (3R)-3-methyl-2-oxo-1-benzofuran-3-carboxylate
CID 101389680
(9-methylxanthen-9-yl)methanol
CID 57435258
2-(9-methylxanthen-9-yl)propanoic acid
CID 19419331
1-cyclopropylpropan-1-ol;9-methylxanthene-9-carboxylic acid;hydrobromide
CID 174610648
[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl] 9-methylxanthene-9-carboxylate
CID 67469408
N,N,9-trimethylxanthen-9-amine
CID 68833214
ethyl 3-methyl-2-phenylindole-3-carboxylate
CID 46854944
[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyxanthene-9-carboxylate
CID 59753969
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-ethylxanthene-9-carboxylate bromide
CID 10310821
9,9-diethylxanthene
CID 22447430
3-hydroxy-3-methyl-1-benzofuran-2-one
CID 86145781

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-1-ium-1-yl)methyl 9-methylxanthene-9-carboxylate chloride?
The IUPAC name of (1-methylimidazol-1-ium-1-yl)methyl 9-methylxanthene-9-carboxylate chloride (CID 10666886) is (1-methylimidazol-1-ium-1-yl)methyl 9-methylxanthene-9-carboxylate chloride.
What is the SMILES notation for (1-methylimidazol-1-ium-1-yl)methyl 9-methylxanthene-9-carboxylate chloride?
The canonical SMILES for (1-methylimidazol-1-ium-1-yl)methyl 9-methylxanthene-9-carboxylate chloride is CC1(C(=O)OC[N+]2(C)C=CN=C2)c2ccccc2Oc2ccccc21.[Cl-].
What is the InChIKey of (1-methylimidazol-1-ium-1-yl)methyl 9-methylxanthene-9-carboxylate chloride?
The InChIKey is UBZGKZLSRMLKHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19N2O3.ClH/c1-20(19(23)24-14-22(2)12-11-21-13-22)15-7-3-5-9-17(15)25-18-10-6-4-8-16(18)20;/h3-13H,14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (1-methylimidazol-1-ium-1-yl)methyl 9-methylxanthene-9-carboxylate chloride?
(1-methylimidazol-1-ium-1-yl)methyl 9-methylxanthene-9-carboxylate chloride has a molecular weight of 370.84 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-1-ium-1-yl)methyl 9-methylxanthene-9-carboxylate chloride is sourced from PubChem (CID 10666886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).