4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium

C24H22B2N2O4 — CID 139166067

IUPAC4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium
SMILESCc1cc[n+]([B-]23Oc4ccccc4O[B-]2([n+]2ccc(C)cc2)Oc2ccccc2O3)cc1
InChIInChI=1S/C24H22B2N2O4/c1-19-11-15-27(16-12-19)25-26(28-17-13-20(2)14-18-28,31-23-9-5-3-7-21(23)29-25)32-24-10-6-4-8-22(24)30-25/h3-18H,1-2H3
InChIKeyJTPXIAKEKHVCDU-UHFFFAOYSA-N
MW424.07 g/mol
LogP3.17
Rot. Bonds2

About 4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium

4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium (PubChem CID 139166067) has the molecular formula C24H22B2N2O4 and a molecular weight of 424.07 g/mol. Its IUPAC name is 4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium.

Molecular Properties

Compound Name4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium
PubChem CID139166067
Molecular FormulaC24H22B2N2O4
Molecular Weight424.07 g/mol
Exact Mass424.18
IUPAC Name4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium
SMILESCc1cc[n+]([B-]23Oc4ccccc4O[B-]2([n+]2ccc(C)cc2)Oc2ccccc2O3)cc1
InChIInChI=1S/C24H22B2N2O4/c1-19-11-15-27(16-12-19)25-26(28-17-13-20(2)14-18-28,31-23-9-5-3-7-21(23)29-25)32-24-10-6-4-8-22(24)30-25/h3-18H,1-2H3
InChIKeyJTPXIAKEKHVCDU-UHFFFAOYSA-N
XLogP3.17
TPSA44.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.07
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium 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

4-Methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium
CID 139056879
4-Methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium
CID 139056881
4-Methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium
CID 139056882
Iron(2+);bis(2-methylphenolate);tris(pyridine)
CID 139135842
1,2-Dichlorobenzene;4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium
CID 139166066
Bis(4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium);oxolane
CID 139166068
CID 58434850
CID 58434850
Bis(1-benzylpyridin-1-ium);dioxido(phenoxy)borane
CID 161722367
Bis(pyridine);zirconium(2+);diphenoxide
CID 173109932
Benzene-1,2-diol;4-(2-pyridin-4-ylethenyl)pyridine
CID 71422770

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium?
The IUPAC name of 4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium (CID 139166067) is 4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium.
What is the SMILES notation for 4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium?
The canonical SMILES for 4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium is Cc1cc[n+]([B-]23Oc4ccccc4O[B-]2([n+]2ccc(C)cc2)Oc2ccccc2O3)cc1.
What is the InChIKey of 4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium?
The InChIKey is JTPXIAKEKHVCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22B2N2O4/c1-19-11-15-27(16-12-19)25-26(28-17-13-20(2)14-18-28,31-23-9-5-3-7-21(23)29-25)32-24-10-6-4-8-22(24)30-25/h3-18H,1-2H3.
What are the key properties of 4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium?
4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium has a molecular weight of 424.07 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium is sourced from PubChem (CID 139166067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).