3-[1-(4-methylcyclohexyl)-1-(pyridin-4-ylmethyl)-3,6-dihydro-2H-pyridin-1-ium-4-yl]-5-phenylthiophene-2-carboxylic acid

C29H33N2O2S+ — CID 88593507

About 3-[1-(4-methylcyclohexyl)-1-(pyridin-4-ylmethyl)-3,6-dihydro-2H-pyridin-1-ium-4-yl]-5-phenylthiophene-2-carboxylic acid

3-[1-(4-methylcyclohexyl)-1-(pyridin-4-ylmethyl)-3,6-dihydro-2H-pyridin-1-ium-4-yl]-5-phenylthiophene-2-carboxylic acid (PubChem CID 88593507) has the molecular formula C29H33N2O2S+ and a molecular weight of 473.66 g/mol. Its IUPAC name is 3-[1-(4-methylcyclohexyl)-1-(pyridin-4-ylmethyl)-3,6-dihydro-2H-pyridin-1-ium-4-yl]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-(4-methylcyclohexyl)-1-(pyridin-4-ylmethyl)-3,6-dihydro-2H-pyridin-1-ium-4-yl]-5-phenylthiophene-2-carboxylic acid
• PubChem CID: 88593507
• Molecular Formula: C29H33N2O2S+
• Molecular Weight: 473.66 g/mol
• Exact Mass: 473.23
• IUPAC Name: 3-[1-(4-methylcyclohexyl)-1-(pyridin-4-ylmethyl)-3,6-dihydro-2H-pyridin-1-ium-4-yl]-5-phenylthiophene-2-carboxylic acid
• SMILES: CC1CCC([N+]2(Cc3ccncc3)CC=C(c3cc(-c4ccccc4)sc3C(=O)O)CC2)CC1
• InChI: InChI=1S/C29H32N2O2S/c1-21-7-9-25(10-8-21)31(20-22-11-15-30-16-12-22)17-13-23(14-18-31)26-19-27(34-28(26)29(32)33)24-5-3-2-4-6-24/h2-6,11-13,15-16,19,21,25H,7-10,14,17-18,20H2,1H3/p+1
• InChIKey: AKFMUKKNGGZLHD-UHFFFAOYSA-O
• XLogP: 6.89
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.66
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylcyclohexyl)-1-(pyridin-4-ylmethyl)-3,6-dihydro-2H-pyridin-1-ium-4-yl]-5-phenylthiophene-2-carboxylic acid?

The IUPAC name of 3-[1-(4-methylcyclohexyl)-1-(pyridin-4-ylmethyl)-3,6-dihydro-2H-pyridin-1-ium-4-yl]-5-phenylthiophene-2-carboxylic acid (CID 88593507) is 3-[1-(4-methylcyclohexyl)-1-(pyridin-4-ylmethyl)-3,6-dihydro-2H-pyridin-1-ium-4-yl]-5-phenylthiophene-2-carboxylic acid.

What is the SMILES notation for 3-[1-(4-methylcyclohexyl)-1-(pyridin-4-ylmethyl)-3,6-dihydro-2H-pyridin-1-ium-4-yl]-5-phenylthiophene-2-carboxylic acid?

The canonical SMILES for 3-[1-(4-methylcyclohexyl)-1-(pyridin-4-ylmethyl)-3,6-dihydro-2H-pyridin-1-ium-4-yl]-5-phenylthiophene-2-carboxylic acid is CC1CCC([N+]2(Cc3ccncc3)CC=C(c3cc(-c4ccccc4)sc3C(=O)O)CC2)CC1.

What is the InChIKey of 3-[1-(4-methylcyclohexyl)-1-(pyridin-4-ylmethyl)-3,6-dihydro-2H-pyridin-1-ium-4-yl]-5-phenylthiophene-2-carboxylic acid?

The InChIKey is AKFMUKKNGGZLHD-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H32N2O2S/c1-21-7-9-25(10-8-21)31(20-22-11-15-30-16-12-22)17-13-23(14-18-31)26-19-27(34-28(26)29(32)33)24-5-3-2-4-6-24/h2-6,11-13,15-16,19,21,25H,7-10,14,17-18,20H2,1H3/p+1.

What are the key properties of 3-[1-(4-methylcyclohexyl)-1-(pyridin-4-ylmethyl)-3,6-dihydro-2H-pyridin-1-ium-4-yl]-5-phenylthiophene-2-carboxylic acid?

3-[1-(4-methylcyclohexyl)-1-(pyridin-4-ylmethyl)-3,6-dihydro-2H-pyridin-1-ium-4-yl]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 473.66 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(4-methylcyclohexyl)-1-(pyridin-4-ylmethyl)-3,6-dihydro-2H-pyridin-1-ium-4-yl]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 88593507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).