methyl 8-methyl-20-thia-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene-3-carboxylate

C22H16NO2S+ — CID 123842974

IUPACmethyl 8-methyl-20-thia-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene-3-carboxylate
SMILESCOC(=O)c1cccc2c1c1c3c(cccc3[n+]2C)-c2ccccc2S1
InChIInChI=1S/C22H16NO2S/c1-23-16-10-5-8-14-13-7-3-4-12-18(13)26-21(19(14)16)20-15(22(24)25-2)9-6-11-17(20)23/h3-12H,1-2H3/q+1
InChIKeyXFJIDEDOVPVACI-UHFFFAOYSA-N
MW358.44 g/mol
LogP4.74
Rot. Bonds1

About methyl 8-methyl-20-thia-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene-3-carboxylate

methyl 8-methyl-20-thia-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene-3-carboxylate (PubChem CID 123842974) has the molecular formula C22H16NO2S+ and a molecular weight of 358.44 g/mol. Its IUPAC name is methyl 8-methyl-20-thia-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-methyl-20-thia-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene-3-carboxylate
PubChem CID123842974
Molecular FormulaC22H16NO2S+
Molecular Weight358.44 g/mol
Exact Mass358.09
IUPAC Namemethyl 8-methyl-20-thia-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene-3-carboxylate
SMILESCOC(=O)c1cccc2c1c1c3c(cccc3[n+]2C)-c2ccccc2S1
InChIInChI=1S/C22H16NO2S/c1-23-16-10-5-8-14-13-7-3-4-12-18(13)26-21(19(14)16)20-15(22(24)25-2)9-6-11-17(20)23/h3-12H,1-2H3/q+1
InChIKeyXFJIDEDOVPVACI-UHFFFAOYSA-N
XLogP4.74
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze methyl 8-methyl-20-thia-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

(8-methyl-20-thia-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-16-yl) acetate chloride
CID 86702567
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 1,4,2-benzodithiazine-8-carboxylate
CID 10489389
dimethyl 2-phenothiazin-10-ylbenzene-1,3-dicarboxylate
CID 169083583
methyl 2-benzylidene-3-oxo-1-benzothiophene-7-carboxylate
CID 73203875
methyl 2-isocyano-3-phenylbenzoate
CID 71497474
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
ethane;methyl 10-oxo-9H-thioxanthene-4-carboxylate;methyl 9H-thioxanthene-4-carboxylate
CID 163908200
ethane;methyl 2-methoxybenzoate
CID 178037044
methyl 3,3-dimethyl-2-oxo-4H-1,4-benzothiazine-5-carboxylate
CID 115095853

Frequently Asked Questions

What is the IUPAC name of methyl 8-methyl-20-thia-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene-3-carboxylate?
The IUPAC name of methyl 8-methyl-20-thia-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene-3-carboxylate (CID 123842974) is methyl 8-methyl-20-thia-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene-3-carboxylate.
What is the SMILES notation for methyl 8-methyl-20-thia-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene-3-carboxylate?
The canonical SMILES for methyl 8-methyl-20-thia-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene-3-carboxylate is COC(=O)c1cccc2c1c1c3c(cccc3[n+]2C)-c2ccccc2S1.
What is the InChIKey of methyl 8-methyl-20-thia-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene-3-carboxylate?
The InChIKey is XFJIDEDOVPVACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16NO2S/c1-23-16-10-5-8-14-13-7-3-4-12-18(13)26-21(19(14)16)20-15(22(24)25-2)9-6-11-17(20)23/h3-12H,1-2H3/q+1.
What are the key properties of methyl 8-methyl-20-thia-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene-3-carboxylate?
methyl 8-methyl-20-thia-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene-3-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-methyl-20-thia-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene-3-carboxylate is sourced from PubChem (CID 123842974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).