8-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-7,15,15,18,18-pentamethyl-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene

C36H41N2O+ — CID 176822614

IUPAC8-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-7,15,15,18,18-pentamethyl-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene
SMILES[2H]C([2H])(c1cc[n+](C)c(-c2c(C)ccc3c2oc2nc4c5c(ccc4cc23)C(C)(C)CCC5(C)C)c1)C1CCCC1
InChIInChI=1S/C36H41N2O/c1-22-11-13-26-27-21-25-12-14-28-31(36(4,5)17-16-35(28,2)3)32(25)37-34(27)39-33(26)30(22)29-20-24(15-18-38(29)6)19-23-9-7-8-10-23/h11-15,18,20-21,23H,7-10,16-17,19H2,1-6H3/q+1/i19D2
InChIKeyMRIAQOQZNIFFSX-FKUWIZNHSA-N
MW519.75 g/mol
LogP9.02
Rot. Bonds3

About 8-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-7,15,15,18,18-pentamethyl-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene

8-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-7,15,15,18,18-pentamethyl-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene (PubChem CID 176822614) has the molecular formula C36H41N2O+ and a molecular weight of 519.75 g/mol. Its IUPAC name is 8-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-7,15,15,18,18-pentamethyl-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene.

Molecular Properties

Compound Name8-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-7,15,15,18,18-pentamethyl-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene
PubChem CID176822614
Molecular FormulaC36H41N2O+
Molecular Weight519.75 g/mol
Exact Mass519.33
IUPAC Name8-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-7,15,15,18,18-pentamethyl-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene
SMILES[2H]C([2H])(c1cc[n+](C)c(-c2c(C)ccc3c2oc2nc4c5c(ccc4cc23)C(C)(C)CCC5(C)C)c1)C1CCCC1
InChIInChI=1S/C36H41N2O/c1-22-11-13-26-27-21-25-12-14-28-31(36(4,5)17-16-35(28,2)3)32(25)37-34(27)39-33(26)30(22)29-20-24(15-18-38(29)6)19-23-9-7-8-10-23/h11-15,18,20-21,23H,7-10,16-17,19H2,1-6H3/q+1/i19D2
InChIKeyMRIAQOQZNIFFSX-FKUWIZNHSA-N
XLogP9.02
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.75
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-7,15,15,18,18-pentamethyl-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene with MolForge

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Related Compounds

8-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-1,1,4,4,9,10-hexamethyl-2,3-dihydro-[1]benzofuro[2,3-c]isoquinoline
CID 176822835
7,15,15,18,18-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene
CID 176822881
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
2-cyclohexyl-8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 123814403
4-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;3-methyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]quinoline
CID 159391623
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
3,7,7,10,10-pentamethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-8,9-dihydrobenzo[f]isoquinolin-3-ium
CID 176822878
8-[4-(cyclopentylmethyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline
CID 140827619
8-[4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 157357322
8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 123539467
1,4,5-trimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
CID 176822804
1,4-dimethyl-6-(6,17,17,20,20-pentamethyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21)-octaen-5-yl)pyrimidin-1-ium
CID 176822439

Frequently Asked Questions

What is the IUPAC name of 8-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-7,15,15,18,18-pentamethyl-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene?
The IUPAC name of 8-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-7,15,15,18,18-pentamethyl-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene (CID 176822614) is 8-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-7,15,15,18,18-pentamethyl-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene.
What is the SMILES notation for 8-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-7,15,15,18,18-pentamethyl-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene?
The canonical SMILES for 8-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-7,15,15,18,18-pentamethyl-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene is [2H]C([2H])(c1cc[n+](C)c(-c2c(C)ccc3c2oc2nc4c5c(ccc4cc23)C(C)(C)CCC5(C)C)c1)C1CCCC1.
What is the InChIKey of 8-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-7,15,15,18,18-pentamethyl-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene?
The InChIKey is MRIAQOQZNIFFSX-FKUWIZNHSA-N. The full InChI is InChI=1S/C36H41N2O/c1-22-11-13-26-27-21-25-12-14-28-31(36(4,5)17-16-35(28,2)3)32(25)37-34(27)39-33(26)30(22)29-20-24(15-18-38(29)6)19-23-9-7-8-10-23/h11-15,18,20-21,23H,7-10,16-17,19H2,1-6H3/q+1/i19D2.
What are the key properties of 8-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-7,15,15,18,18-pentamethyl-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene?
8-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-7,15,15,18,18-pentamethyl-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene has a molecular weight of 519.75 g/mol, XLogP of 9.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-7,15,15,18,18-pentamethyl-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene is sourced from PubChem (CID 176822614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).