5-(1-deuteriocyclohexyl)-1-methyl-2-(2-methylphenyl)-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridin-1-ium

C34H39N2+ — CID 140830158

IUPAC5-(1-deuteriocyclohexyl)-1-methyl-2-(2-methylphenyl)-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridin-1-ium
SMILES[2H]C1(c2c[n+](C)c(-c3ccccc3C)cc2-c2ccc3cc(N4CCCCC4)ccc3c2)CCCCC1
InChIInChI=1S/C34H39N2/c1-25-11-7-8-14-31(25)34-23-32(33(24-35(34)2)26-12-5-3-6-13-26)29-16-15-28-22-30(18-17-27(28)21-29)36-19-9-4-10-20-36/h7-8,11,14-18,21-24,26H,3-6,9-10,12-13,19-20H2,1-2H3/q+1/i26D
InChIKeyOSJTUNLGQWWPPK-HKAOEGRMSA-N
MW476.71 g/mol
LogP8.34
Rot. Bonds4

About 5-(1-deuteriocyclohexyl)-1-methyl-2-(2-methylphenyl)-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridin-1-ium

5-(1-deuteriocyclohexyl)-1-methyl-2-(2-methylphenyl)-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridin-1-ium (PubChem CID 140830158) has the molecular formula C34H39N2+ and a molecular weight of 476.71 g/mol. Its IUPAC name is 5-(1-deuteriocyclohexyl)-1-methyl-2-(2-methylphenyl)-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridin-1-ium.

Molecular Properties

Compound Name5-(1-deuteriocyclohexyl)-1-methyl-2-(2-methylphenyl)-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridin-1-ium
PubChem CID140830158
Molecular FormulaC34H39N2+
Molecular Weight476.71 g/mol
Exact Mass476.32
IUPAC Name5-(1-deuteriocyclohexyl)-1-methyl-2-(2-methylphenyl)-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridin-1-ium
SMILES[2H]C1(c2c[n+](C)c(-c3ccccc3C)cc2-c2ccc3cc(N4CCCCC4)ccc3c2)CCCCC1
InChIInChI=1S/C34H39N2/c1-25-11-7-8-14-31(25)34-23-32(33(24-35(34)2)26-12-5-3-6-13-26)29-16-15-28-22-30(18-17-27(28)21-29)36-19-9-4-10-20-36/h7-8,11,14-18,21-24,26H,3-6,9-10,12-13,19-20H2,1-2H3/q+1/i26D
InChIKeyOSJTUNLGQWWPPK-HKAOEGRMSA-N
XLogP8.34
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.71
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(1-deuteriocyclohexyl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830101
5-cyclohexyl-4-(6-cyclohexylnaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830013
5-cyclohexyl-4-[6-(4-cyclopentylphenyl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140829935
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-(6-cyclohexylnaphthalen-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 140829940
4-[6-(4-cyclopentylcyclohexyl)naphthalen-2-yl]-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830022
4-(6-tert-butylnaphthalen-2-yl)-5-cyclohexyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-cyclohexyl-4-(6-cyclohexylnaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-cyclohexyl-4-(6-cyclopentylnaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-cyclohexyl-1-methyl-2-(2-methylphenyl)-4-(6-propan-2-ylnaphthalen-2-yl)pyridin-1-ium
CID 160761365
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
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-(2-deuteriopropan-2-yl)-4-(6-fluoronaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830033
6-cyclohexyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-ium
CID 170405417

Frequently Asked Questions

What is the IUPAC name of 5-(1-deuteriocyclohexyl)-1-methyl-2-(2-methylphenyl)-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridin-1-ium?
The IUPAC name of 5-(1-deuteriocyclohexyl)-1-methyl-2-(2-methylphenyl)-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridin-1-ium (CID 140830158) is 5-(1-deuteriocyclohexyl)-1-methyl-2-(2-methylphenyl)-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridin-1-ium.
What is the SMILES notation for 5-(1-deuteriocyclohexyl)-1-methyl-2-(2-methylphenyl)-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridin-1-ium?
The canonical SMILES for 5-(1-deuteriocyclohexyl)-1-methyl-2-(2-methylphenyl)-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridin-1-ium is [2H]C1(c2c[n+](C)c(-c3ccccc3C)cc2-c2ccc3cc(N4CCCCC4)ccc3c2)CCCCC1.
What is the InChIKey of 5-(1-deuteriocyclohexyl)-1-methyl-2-(2-methylphenyl)-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridin-1-ium?
The InChIKey is OSJTUNLGQWWPPK-HKAOEGRMSA-N. The full InChI is InChI=1S/C34H39N2/c1-25-11-7-8-14-31(25)34-23-32(33(24-35(34)2)26-12-5-3-6-13-26)29-16-15-28-22-30(18-17-27(28)21-29)36-19-9-4-10-20-36/h7-8,11,14-18,21-24,26H,3-6,9-10,12-13,19-20H2,1-2H3/q+1/i26D.
What are the key properties of 5-(1-deuteriocyclohexyl)-1-methyl-2-(2-methylphenyl)-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridin-1-ium?
5-(1-deuteriocyclohexyl)-1-methyl-2-(2-methylphenyl)-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridin-1-ium has a molecular weight of 476.71 g/mol, XLogP of 8.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-deuteriocyclohexyl)-1-methyl-2-(2-methylphenyl)-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridin-1-ium is sourced from PubChem (CID 140830158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).