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

C32H46ClNO4S2 — CID 45263308

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

1-[4,4-bis[3-(cyclohexyloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 45263308) has the molecular formula C32H46ClNO4S2 and a molecular weight of 608.31 g/mol. Its IUPAC name is 1-[4,4-bis[3-(cyclohexyloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-[4,4-bis[3-(cyclohexyloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride
• PubChem CID: 45263308
• Molecular Formula: C32H46ClNO4S2
• Molecular Weight: 608.31 g/mol
• Exact Mass: 607.26
• IUPAC Name: 1-[4,4-bis[3-(cyclohexyloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride
• SMILES: Cl.O=C(O)C1CCN(CCC=C(c2sccc2COC2CCCCC2)c2sccc2COC2CCCCC2)CC1
• InChI: InChI=1S/C32H45NO4S2.ClH/c34-32(35)24-13-18-33(19-14-24)17-7-12-29(30-25(15-20-38-30)22-36-27-8-3-1-4-9-27)31-26(16-21-39-31)23-37-28-10-5-2-6-11-28;/h12,15-16,20-21,24,27-28H,1-11,13-14,17-19,22-23H2,(H,34,35);1H
• InChIKey: HHMGOKBXTMRSSV-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.31
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4,4-bis[3-(cyclohexyloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride (CID 45263308) is 1-[4,4-bis[3-(cyclohexyloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride.

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

The canonical SMILES for 1-[4,4-bis[3-(cyclohexyloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCN(CCC=C(c2sccc2COC2CCCCC2)c2sccc2COC2CCCCC2)CC1.

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

The InChIKey is HHMGOKBXTMRSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45NO4S2.ClH/c34-32(35)24-13-18-33(19-14-24)17-7-12-29(30-25(15-20-38-30)22-36-27-8-3-1-4-9-27)31-26(16-21-39-31)23-37-28-10-5-2-6-11-28;/h12,15-16,20-21,24,27-28H,1-11,13-14,17-19,22-23H2,(H,34,35);1H.

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

1-[4,4-bis[3-(cyclohexyloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 608.31 g/mol, XLogP of 8.55, 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-(cyclohexyloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 45263308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).