5-(1-deuteriocyclohexyl)-17-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene

C24H23N2O+ — CID 167377378

IUPAC5-(1-deuteriocyclohexyl)-17-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
SMILES[2H]C([2H])([2H])c1ccc2c(n1)oc1c3c(ccc12)C[n+]1ccc(C2([2H])CCCCC2)cc1-3
InChIInChI=1S/C24H23N2O/c1-15-7-9-20-19-10-8-18-14-26-12-11-17(16-5-3-2-4-6-16)13-21(26)22(18)23(19)27-24(20)25-15/h7-13,16H,2-6,14H2,1H3/q+1/i1D3,16D
InChIKeyDBJWRAWJSOTEEU-KFHHUZHISA-N
MW359.49 g/mol
LogP5.65
Rot. Bonds2

About 5-(1-deuteriocyclohexyl)-17-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene

5-(1-deuteriocyclohexyl)-17-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene (PubChem CID 167377378) has the molecular formula C24H23N2O+ and a molecular weight of 359.49 g/mol. Its IUPAC name is 5-(1-deuteriocyclohexyl)-17-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name5-(1-deuteriocyclohexyl)-17-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
PubChem CID167377378
Molecular FormulaC24H23N2O+
Molecular Weight359.49 g/mol
Exact Mass359.21
IUPAC Name5-(1-deuteriocyclohexyl)-17-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
SMILES[2H]C([2H])([2H])c1ccc2c(n1)oc1c3c(ccc12)C[n+]1ccc(C2([2H])CCCCC2)cc1-3
InChIInChI=1S/C24H23N2O/c1-15-7-9-20-19-10-8-18-14-26-12-11-17(16-5-3-2-4-6-16)13-21(26)22(18)23(19)27-24(20)25-15/h7-13,16H,2-6,14H2,1H3/q+1/i1D3,16D
InChIKeyDBJWRAWJSOTEEU-KFHHUZHISA-N
XLogP5.65
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.49
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,6,17-tris(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 167377400
9-[4-(1-deuteriocyclohexyl)-1-methylpyridin-1-ium-2-yl]-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 157319331
8-[4-(4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 169053786
5,17-dimethyl-6-(2-methylpropyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 140906452
8-[4-(1-deuteriocyclopentyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 157151150
2-(1-deuteriocyclohexyl)-7-methyl-8-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 164797804
8-[4-(1-deuteriocyclohexyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline
CID 140828108
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 169015495
8-[4-(1-deuteriocyclopentyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
CID 169033660
CID 176956309
CID 176956309
2-ethyl-8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine
CID 160590715
8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine
CID 158050963

Frequently Asked Questions

What is the IUPAC name of 5-(1-deuteriocyclohexyl)-17-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?
The IUPAC name of 5-(1-deuteriocyclohexyl)-17-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene (CID 167377378) is 5-(1-deuteriocyclohexyl)-17-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene.
What is the SMILES notation for 5-(1-deuteriocyclohexyl)-17-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?
The canonical SMILES for 5-(1-deuteriocyclohexyl)-17-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene is [2H]C([2H])([2H])c1ccc2c(n1)oc1c3c(ccc12)C[n+]1ccc(C2([2H])CCCCC2)cc1-3.
What is the InChIKey of 5-(1-deuteriocyclohexyl)-17-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?
The InChIKey is DBJWRAWJSOTEEU-KFHHUZHISA-N. The full InChI is InChI=1S/C24H23N2O/c1-15-7-9-20-19-10-8-18-14-26-12-11-17(16-5-3-2-4-6-16)13-21(26)22(18)23(19)27-24(20)25-15/h7-13,16H,2-6,14H2,1H3/q+1/i1D3,16D.
What are the key properties of 5-(1-deuteriocyclohexyl)-17-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?
5-(1-deuteriocyclohexyl)-17-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene has a molecular weight of 359.49 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-deuteriocyclohexyl)-17-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene is sourced from PubChem (CID 167377378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).