1-methyl-2-[7,15,15,18,18-pentamethyl-5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl]-4-(trideuteriomethyl)pyridin-1-ium

C33H36NO+ — CID 176822565

IUPAC1-methyl-2-[7,15,15,18,18-pentamethyl-5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl]-4-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc[n+](C)c(-c2c(C)cc(C([2H])([2H])[2H])c3c2oc2cc4c5c(ccc4cc23)C(C)(C)CCC5(C)C)c1
InChIInChI=1S/C33H36NO/c1-19-11-14-34(8)26(15-19)29-21(3)16-20(2)28-24-17-22-9-10-25-30(23(22)18-27(24)35-31(28)29)33(6,7)13-12-32(25,4)5/h9-11,14-18H,12-13H2,1-8H3/q+1/i1D3,2D3
InChIKeyKKOHGGCBUXSILU-WFGJKAKNSA-N
MW468.69 g/mol
LogP8.50
Rot. Bonds3

About 1-methyl-2-[7,15,15,18,18-pentamethyl-5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl]-4-(trideuteriomethyl)pyridin-1-ium

1-methyl-2-[7,15,15,18,18-pentamethyl-5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl]-4-(trideuteriomethyl)pyridin-1-ium (PubChem CID 176822565) has the molecular formula C33H36NO+ and a molecular weight of 468.69 g/mol. Its IUPAC name is 1-methyl-2-[7,15,15,18,18-pentamethyl-5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl]-4-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[7,15,15,18,18-pentamethyl-5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl]-4-(trideuteriomethyl)pyridin-1-ium
PubChem CID176822565
Molecular FormulaC33H36NO+
Molecular Weight468.69 g/mol
Exact Mass468.32
IUPAC Name1-methyl-2-[7,15,15,18,18-pentamethyl-5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl]-4-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc[n+](C)c(-c2c(C)cc(C([2H])([2H])[2H])c3c2oc2cc4c5c(ccc4cc23)C(C)(C)CCC5(C)C)c1
InChIInChI=1S/C33H36NO/c1-19-11-14-34(8)26(15-19)29-21(3)16-20(2)28-24-17-22-9-10-25-30(23(22)18-27(24)35-31(28)29)33(6,7)13-12-32(25,4)5/h9-11,14-18H,12-13H2,1-8H3/q+1/i1D3,2D3
InChIKeyKKOHGGCBUXSILU-WFGJKAKNSA-N
XLogP8.50
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.69
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-methyl-2-[7,15,15,18,18-pentamethyl-5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl]-4-(trideuteriomethyl)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

1,4-dimethyl-2-(7,15,15,18,18-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl)pyridin-1-ium
CID 176822345
1,5-dimethyl-2-(7,15,15,18,18-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl)pyridin-1-ium
CID 176822447
1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-4-(trideuteriomethyl)pyridin-1-ium
CID 176822597
2-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrazin-1-ium
CID 176823009
1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140827654
1,4-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium
CID 176822919
1-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
CID 176822408
1-methyl-2-[7-methyl-5-(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl]pyridin-1-ium
CID 153418131
4-(cyclohexylmethyl)-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium
CID 176822891
5-deuterio-2-[7-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 163965384
1,3-dimethyl-4-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]quinoline
CID 176822700
4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridin-1-ium
CID 159292455

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[7,15,15,18,18-pentamethyl-5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl]-4-(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 1-methyl-2-[7,15,15,18,18-pentamethyl-5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl]-4-(trideuteriomethyl)pyridin-1-ium (CID 176822565) is 1-methyl-2-[7,15,15,18,18-pentamethyl-5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl]-4-(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-[7,15,15,18,18-pentamethyl-5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl]-4-(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 1-methyl-2-[7,15,15,18,18-pentamethyl-5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl]-4-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1cc[n+](C)c(-c2c(C)cc(C([2H])([2H])[2H])c3c2oc2cc4c5c(ccc4cc23)C(C)(C)CCC5(C)C)c1.
What is the InChIKey of 1-methyl-2-[7,15,15,18,18-pentamethyl-5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl]-4-(trideuteriomethyl)pyridin-1-ium?
The InChIKey is KKOHGGCBUXSILU-WFGJKAKNSA-N. The full InChI is InChI=1S/C33H36NO/c1-19-11-14-34(8)26(15-19)29-21(3)16-20(2)28-24-17-22-9-10-25-30(23(22)18-27(24)35-31(28)29)33(6,7)13-12-32(25,4)5/h9-11,14-18H,12-13H2,1-8H3/q+1/i1D3,2D3.
What are the key properties of 1-methyl-2-[7,15,15,18,18-pentamethyl-5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl]-4-(trideuteriomethyl)pyridin-1-ium?
1-methyl-2-[7,15,15,18,18-pentamethyl-5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl]-4-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 468.69 g/mol, XLogP of 8.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[7,15,15,18,18-pentamethyl-5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl]-4-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 176822565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).