1-[4,4-bis[3-(naphthalen-1-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride

C40H38ClNO4S2 — CID 45263313

About 1-[4,4-bis[3-(naphthalen-1-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride

1-[4,4-bis[3-(naphthalen-1-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 45263313) has the molecular formula C40H38ClNO4S2 and a molecular weight of 696.33 g/mol. Its IUPAC name is 1-[4,4-bis[3-(naphthalen-1-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-[4,4-bis[3-(naphthalen-1-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride
• PubChem CID: 45263313
• Molecular Formula: C40H38ClNO4S2
• Molecular Weight: 696.33 g/mol
• Exact Mass: 695.19
• IUPAC Name: 1-[4,4-bis[3-(naphthalen-1-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride
• SMILES: Cl.O=C(O)C1CCN(CCC=C(c2sccc2COc2cccc3ccccc23)c2sccc2COc2cccc3ccccc23)CC1
• InChI: InChI=1S/C40H37NO4S2.ClH/c42-40(43)30-17-22-41(23-18-30)21-7-14-35(38-31(19-24-46-38)26-44-36-15-5-10-28-8-1-3-12-33(28)36)39-32(20-25-47-39)27-45-37-16-6-11-29-9-2-4-13-34(29)37;/h1-6,8-16,19-20,24-25,30H,7,17-18,21-23,26-27H2,(H,42,43);1H
• InChIKey: KYNOKZCUFWFHKJ-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.33
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis[3-(naphthalen-1-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride?

The IUPAC name of 1-[4,4-bis[3-(naphthalen-1-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride (CID 45263313) is 1-[4,4-bis[3-(naphthalen-1-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride.

What is the SMILES notation for 1-[4,4-bis[3-(naphthalen-1-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride?

The canonical SMILES for 1-[4,4-bis[3-(naphthalen-1-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCN(CCC=C(c2sccc2COc2cccc3ccccc23)c2sccc2COc2cccc3ccccc23)CC1.

What is the InChIKey of 1-[4,4-bis[3-(naphthalen-1-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride?

The InChIKey is KYNOKZCUFWFHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37NO4S2.ClH/c42-40(43)30-17-22-41(23-18-30)21-7-14-35(38-31(19-24-46-38)26-44-36-15-5-10-28-8-1-3-12-33(28)36)39-32(20-25-47-39)27-45-37-16-6-11-29-9-2-4-13-34(29)37;/h1-6,8-16,19-20,24-25,30H,7,17-18,21-23,26-27H2,(H,42,43);1H.

What are the key properties of 1-[4,4-bis[3-(naphthalen-1-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride?

1-[4,4-bis[3-(naphthalen-1-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 696.33 g/mol, XLogP of 10.31, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4,4-bis[3-(naphthalen-1-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 45263313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).