4-[6-(4-cyclohexyl-1-deuteriocyclohexyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[6-(2-deuterio-2-bicyclo[2.2.1]heptanyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[6-(3-deuterio-3-bicyclo[3.1.1]heptanyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium

C104H118N3+3 — CID 157192375

IUPAC4-[6-(4-cyclohexyl-1-deuteriocyclohexyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[6-(2-deuterio-2-bicyclo[2.2.1]heptanyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[6-(3-deuterio-3-bicyclo[3.1.1]heptanyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
SMILES[2H]C(C)(C)c1c[n+](C)c(-c2ccccc2C)cc1-c1ccc2cc(C3([2H])CC4CC(C4)C3)ccc2c1.[2H]C(C)(C)c1c[n+](C)c(-c2ccccc2C)cc1-c1ccc2cc(C3([2H])CC4CCC3C4)ccc2c1.[2H]C(C)(C)c1c[n+](C)c(-c2ccccc2C)cc1-c1ccc2cc(C3([2H])CCC(C4CCCCC4)CC3)ccc2c1
InChIInChI=1S/C38H46N.2C33H36N/c1-26(2)37-25-39(4)38(35-13-9-8-10-27(35)3)24-36(37)34-21-20-32-22-31(18-19-33(32)23-34)30-16-14-29(15-17-30)28-11-6-5-7-12-28;1-21(2)32-20-34(4)33(29-8-6-5-7-22(29)3)19-31(32)28-14-12-24-17-27(13-11-25(24)18-28)30-16-23-9-10-26(30)15-23;1-21(2)32-20-34(4)33(30-8-6-5-7-22(30)3)19-31(32)28-12-11-25-17-27(10-9-26(25)18-28)29-15-23-13-24(14-23)16-29/h8-10,13,18-26,28-30H,5-7,11-12,14-17H2,1-4H3;5-8,11-14,17-21,23,26,30H,9-10,15-16H2,1-4H3;5-12,17-21,23-24,29H,13-16H2,1-4H3/q3*+1/i26D,30D;21D,30D;21D,29D
InChIKeyCMLNTWXUWQPQTK-FMDFMXDESA-N
MW1416.15 g/mol
LogP26.95
Rot. Bonds13

About 4-[6-(4-cyclohexyl-1-deuteriocyclohexyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[6-(2-deuterio-2-bicyclo[2.2.1]heptanyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[6-(3-deuterio-3-bicyclo[3.1.1]heptanyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium

4-[6-(4-cyclohexyl-1-deuteriocyclohexyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[6-(2-deuterio-2-bicyclo[2.2.1]heptanyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[6-(3-deuterio-3-bicyclo[3.1.1]heptanyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 157192375) has the molecular formula C104H118N3+3 and a molecular weight of 1416.15 g/mol. Its IUPAC name is 4-[6-(4-cyclohexyl-1-deuteriocyclohexyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[6-(2-deuterio-2-bicyclo[2.2.1]heptanyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[6-(3-deuterio-3-bicyclo[3.1.1]heptanyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

Compound Name4-[6-(4-cyclohexyl-1-deuteriocyclohexyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[6-(2-deuterio-2-bicyclo[2.2.1]heptanyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[6-(3-deuterio-3-bicyclo[3.1.1]heptanyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
PubChem CID157192375
Molecular FormulaC104H118N3+3
Molecular Weight1416.15 g/mol
Exact Mass1414.97
IUPAC Name4-[6-(4-cyclohexyl-1-deuteriocyclohexyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[6-(2-deuterio-2-bicyclo[2.2.1]heptanyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[6-(3-deuterio-3-bicyclo[3.1.1]heptanyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
SMILES[2H]C(C)(C)c1c[n+](C)c(-c2ccccc2C)cc1-c1ccc2cc(C3([2H])CC4CC(C4)C3)ccc2c1.[2H]C(C)(C)c1c[n+](C)c(-c2ccccc2C)cc1-c1ccc2cc(C3([2H])CC4CCC3C4)ccc2c1.[2H]C(C)(C)c1c[n+](C)c(-c2ccccc2C)cc1-c1ccc2cc(C3([2H])CCC(C4CCCCC4)CC3)ccc2c1
InChIInChI=1S/C38H46N.2C33H36N/c1-26(2)37-25-39(4)38(35-13-9-8-10-27(35)3)24-36(37)34-21-20-32-22-31(18-19-33(32)23-34)30-16-14-29(15-17-30)28-11-6-5-7-12-28;1-21(2)32-20-34(4)33(29-8-6-5-7-22(29)3)19-31(32)28-14-12-24-17-27(13-11-25(24)18-28)30-16-23-9-10-26(30)15-23;1-21(2)32-20-34(4)33(30-8-6-5-7-22(30)3)19-31(32)28-12-11-25-17-27(10-9-26(25)18-28)29-15-23-13-24(14-23)16-29/h8-10,13,18-26,28-30H,5-7,11-12,14-17H2,1-4H3;5-8,11-14,17-21,23,26,30H,9-10,15-16H2,1-4H3;5-12,17-21,23-24,29H,13-16H2,1-4H3/q3*+1/i26D,30D;21D,30D;21D,29D
InChIKeyCMLNTWXUWQPQTK-FMDFMXDESA-N
XLogP26.95
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001416.15
LogP ≤ 526.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-[6-(4-cyclohexyl-1-deuteriocyclohexyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[6-(2-deuterio-2-bicyclo[2.2.1]heptanyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[6-(3-deuterio-3-bicyclo[3.1.1]heptanyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium with MolForge

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Related Compounds

4-[6-(4-cyclopentylcyclohexyl)naphthalen-2-yl]-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830022
5-(2-deuteriopropan-2-yl)-4-(6-fluoronaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830033
5-(2-deuteriopropan-2-yl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830156
5-(1-deuteriocyclohexyl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830101
4-[6-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)naphthalen-2-yl]-5-cyclohexyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830105
4-(6-cyclohexylnaphthalen-2-yl)-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 140829936
5-cyclohexyl-4-(6-cyclohexylnaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830013
5-(6-cyclohexylnaphthalen-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 140829940
5-(1-deuteriocyclohexyl)-1-methyl-2-(2-methylphenyl)-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridin-1-ium
CID 140830158
4-[6-(4-cyclohexylphenyl)naphthalen-2-yl]-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830081
5-cyclohexyl-4-[6-(4-cyclopentylphenyl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140829935
5-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(3-deuteriospiro[5.5]undecan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(4-spiro[5.5]undecan-3-ylphenyl)pyridin-1-ium
CID 160708706

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-cyclohexyl-1-deuteriocyclohexyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[6-(2-deuterio-2-bicyclo[2.2.1]heptanyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[6-(3-deuterio-3-bicyclo[3.1.1]heptanyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The IUPAC name of 4-[6-(4-cyclohexyl-1-deuteriocyclohexyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[6-(2-deuterio-2-bicyclo[2.2.1]heptanyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[6-(3-deuterio-3-bicyclo[3.1.1]heptanyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium (CID 157192375) is 4-[6-(4-cyclohexyl-1-deuteriocyclohexyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[6-(2-deuterio-2-bicyclo[2.2.1]heptanyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[6-(3-deuterio-3-bicyclo[3.1.1]heptanyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium.
What is the SMILES notation for 4-[6-(4-cyclohexyl-1-deuteriocyclohexyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[6-(2-deuterio-2-bicyclo[2.2.1]heptanyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[6-(3-deuterio-3-bicyclo[3.1.1]heptanyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The canonical SMILES for 4-[6-(4-cyclohexyl-1-deuteriocyclohexyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[6-(2-deuterio-2-bicyclo[2.2.1]heptanyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[6-(3-deuterio-3-bicyclo[3.1.1]heptanyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium is [2H]C(C)(C)c1c[n+](C)c(-c2ccccc2C)cc1-c1ccc2cc(C3([2H])CC4CC(C4)C3)ccc2c1.[2H]C(C)(C)c1c[n+](C)c(-c2ccccc2C)cc1-c1ccc2cc(C3([2H])CC4CCC3C4)ccc2c1.[2H]C(C)(C)c1c[n+](C)c(-c2ccccc2C)cc1-c1ccc2cc(C3([2H])CCC(C4CCCCC4)CC3)ccc2c1.
What is the InChIKey of 4-[6-(4-cyclohexyl-1-deuteriocyclohexyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[6-(2-deuterio-2-bicyclo[2.2.1]heptanyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[6-(3-deuterio-3-bicyclo[3.1.1]heptanyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The InChIKey is CMLNTWXUWQPQTK-FMDFMXDESA-N. The full InChI is InChI=1S/C38H46N.2C33H36N/c1-26(2)37-25-39(4)38(35-13-9-8-10-27(35)3)24-36(37)34-21-20-32-22-31(18-19-33(32)23-34)30-16-14-29(15-17-30)28-11-6-5-7-12-28;1-21(2)32-20-34(4)33(29-8-6-5-7-22(29)3)19-31(32)28-14-12-24-17-27(13-11-25(24)18-28)30-16-23-9-10-26(30)15-23;1-21(2)32-20-34(4)33(30-8-6-5-7-22(30)3)19-31(32)28-12-11-25-17-27(10-9-26(25)18-28)29-15-23-13-24(14-23)16-29/h8-10,13,18-26,28-30H,5-7,11-12,14-17H2,1-4H3;5-8,11-14,17-21,23,26,30H,9-10,15-16H2,1-4H3;5-12,17-21,23-24,29H,13-16H2,1-4H3/q3*+1/i26D,30D;21D,30D;21D,29D.
What are the key properties of 4-[6-(4-cyclohexyl-1-deuteriocyclohexyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[6-(2-deuterio-2-bicyclo[2.2.1]heptanyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[6-(3-deuterio-3-bicyclo[3.1.1]heptanyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
4-[6-(4-cyclohexyl-1-deuteriocyclohexyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[6-(2-deuterio-2-bicyclo[2.2.1]heptanyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[6-(3-deuterio-3-bicyclo[3.1.1]heptanyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 1416.15 g/mol, XLogP of 26.95, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-cyclohexyl-1-deuteriocyclohexyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[6-(2-deuterio-2-bicyclo[2.2.1]heptanyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[6-(3-deuterio-3-bicyclo[3.1.1]heptanyl)naphthalen-2-yl]-5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 157192375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).