1-[[(2R,4S,5R)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazolidin-1-ylcyclohexyl)thiourea

C28H54N8S+2 — CID 163180348

About 1-[[(2R,4S,5R)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazolidin-1-ylcyclohexyl)thiourea

1-[[(2R,4S,5R)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazolidin-1-ylcyclohexyl)thiourea (PubChem CID 163180348) has the molecular formula C28H54N8S+2 and a molecular weight of 534.86 g/mol. Its IUPAC name is 1-[[(2R,4S,5R)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazolidin-1-ylcyclohexyl)thiourea.

Molecular Properties

• Compound Name: 1-[[(2R,4S,5R)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazolidin-1-ylcyclohexyl)thiourea
• PubChem CID: 163180348
• Molecular Formula: C28H54N8S+2
• Molecular Weight: 534.86 g/mol
• Exact Mass: 534.42
• IUPAC Name: 1-[[(2R,4S,5R)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazolidin-1-ylcyclohexyl)thiourea
• SMILES: S=C(NC[C@H]1C[C@@H]2CC[NH+]1C[C@H]2CN1CCN(C2CCCC[NH2+]2)CC1)NC1CCC(N2CCCN2)CC1
• InChI: InChI=1S/C28H52N8S/c37-28(32-24-5-7-25(8-6-24)36-12-3-11-31-36)30-19-26-18-22-9-13-35(26)21-23(22)20-33-14-16-34(17-15-33)27-4-1-2-10-29-27/h22-27,29,31H,1-21H2,(H2,30,32,37)/p+2/t22-,23+,24?,25?,26+,27?/m0/s1
• InChIKey: GQMSBWKMCVHLFS-NSNFDVRYSA-P
• XLogP: -1.04
• TPSA: 66.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.86
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S,5R)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazolidin-1-ylcyclohexyl)thiourea?

The IUPAC name of 1-[[(2R,4S,5R)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazolidin-1-ylcyclohexyl)thiourea (CID 163180348) is 1-[[(2R,4S,5R)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazolidin-1-ylcyclohexyl)thiourea.

What is the SMILES notation for 1-[[(2R,4S,5R)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazolidin-1-ylcyclohexyl)thiourea?

The canonical SMILES for 1-[[(2R,4S,5R)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazolidin-1-ylcyclohexyl)thiourea is S=C(NC[C@H]1C[C@@H]2CC[NH+]1C[C@H]2CN1CCN(C2CCCC[NH2+]2)CC1)NC1CCC(N2CCCN2)CC1.

What is the InChIKey of 1-[[(2R,4S,5R)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazolidin-1-ylcyclohexyl)thiourea?

The InChIKey is GQMSBWKMCVHLFS-NSNFDVRYSA-P. The full InChI is InChI=1S/C28H52N8S/c37-28(32-24-5-7-25(8-6-24)36-12-3-11-31-36)30-19-26-18-22-9-13-35(26)21-23(22)20-33-14-16-34(17-15-33)27-4-1-2-10-29-27/h22-27,29,31H,1-21H2,(H2,30,32,37)/p+2/t22-,23+,24?,25?,26+,27?/m0/s1.

What are the key properties of 1-[[(2R,4S,5R)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazolidin-1-ylcyclohexyl)thiourea?

1-[[(2R,4S,5R)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazolidin-1-ylcyclohexyl)thiourea has a molecular weight of 534.86 g/mol, XLogP of -1.04, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,4S,5R)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazolidin-1-ylcyclohexyl)thiourea is sourced from PubChem (CID 163180348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).