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

C29H29N2O+ — CID 157319331

IUPAC9-[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
SMILES[2H]C1(c2cc[n+](C)c(-c3c(C)c4ccccc4c4c3oc3nc(C)ccc34)c2)CCCCC1
InChIInChI=1S/C29H29N2O/c1-18-13-14-24-27-23-12-8-7-11-22(23)19(2)26(28(27)32-29(24)30-18)25-17-21(15-16-31(25)3)20-9-5-4-6-10-20/h7-8,11-17,20H,4-6,9-10H2,1-3H3/q+1/i20D
InChIKeyCRTCWPAGIXYQHE-YVHRXSIGSA-N
MW422.57 g/mol
LogP7.29
Rot. Bonds2

About 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

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 (PubChem CID 157319331) has the molecular formula C29H29N2O+ and a molecular weight of 422.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID157319331
Molecular FormulaC29H29N2O+
Molecular Weight422.57 g/mol
Exact Mass422.23
IUPAC Name9-[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
SMILES[2H]C1(c2cc[n+](C)c(-c3c(C)c4ccccc4c4c3oc3nc(C)ccc34)c2)CCCCC1
InChIInChI=1S/C29H29N2O/c1-18-13-14-24-27-23-12-8-7-11-22(23)19(2)26(28(27)32-29(24)30-18)25-17-21(15-16-31(25)3)20-9-5-4-6-10-20/h7-8,11-17,20H,4-6,9-10H2,1-3H3/q+1/i20D
InChIKeyCRTCWPAGIXYQHE-YVHRXSIGSA-N
XLogP7.29
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

8,14-dimethyl-9-(1-methyl-4-phenylpyridin-1-ium-2-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 159211467
8-[4-(1-deuteriocyclohexyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline
CID 140828108
8-methyl-9-[1-methyl-4-(1,1,2,2,2-pentadeuterioethyl)pyridin-1-ium-2-yl]-14-(trideuteriomethyl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 176586187
8,14-dimethyl-9-[2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium-1-yl]-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 159456618
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
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-(4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 169053786
8-[4-(1-deuteriocyclopentyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 157151150
8-methyl-9-(2-methylisoquinolin-2-ium-3-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 140827523
2,5-dimethyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 153210796
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
9-(1,3-dimethylbenzimidazol-3-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 159001297

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C1(c2cc[n+](C)c(-c3c(C)c4ccccc4c4c3oc3nc(C)ccc34)c2)CCCCC1.
What is the InChIKey of 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?
The InChIKey is CRTCWPAGIXYQHE-YVHRXSIGSA-N. The full InChI is InChI=1S/C29H29N2O/c1-18-13-14-24-27-23-12-8-7-11-22(23)19(2)26(28(27)32-29(24)30-18)25-17-21(15-16-31(25)3)20-9-5-4-6-10-20/h7-8,11-17,20H,4-6,9-10H2,1-3H3/q+1/i20D.
What are the key properties of 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?
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 has a molecular weight of 422.57 g/mol, XLogP of 7.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157319331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).