(2S,3S,6R)-6-[10-[6-[9-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]nonyl]-3H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-ol

C39H68N3O2+ — CID 44575951

About (2S,3S,6R)-6-[10-[6-[9-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]nonyl]-3H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-ol

(2S,3S,6R)-6-[10-[6-[9-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]nonyl]-3H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-ol (PubChem CID 44575951) has the molecular formula C39H68N3O2+ and a molecular weight of 610.99 g/mol. Its IUPAC name is (2S,3S,6R)-6-[10-[6-[9-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]nonyl]-3H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-ol.

Molecular Properties

• Compound Name: (2S,3S,6R)-6-[10-[6-[9-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]nonyl]-3H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-ol
• PubChem CID: 44575951
• Molecular Formula: C39H68N3O2+
• Molecular Weight: 610.99 g/mol
• Exact Mass: 610.53
• IUPAC Name: (2S,3S,6R)-6-[10-[6-[9-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]nonyl]-3H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-ol
• SMILES: C[C@@H]1N[C@H](CCCCCCCCCCc2cc(CCCCCCCCC[C@@H]3CC[C@H](O)[C@H](C)N3)c[n+]3c2C=CC3)CC[C@@H]1O
• InChI: InChI=1S/C39H68N3O2/c1-31-38(43)26-24-35(40-31)21-16-12-8-4-3-7-11-15-20-34-29-33(30-42-28-18-23-37(34)42)19-14-10-6-5-9-13-17-22-36-25-27-39(44)32(2)41-36/h18,23,29-32,35-36,38-41,43-44H,3-17,19-22,24-28H2,1-2H3/q+1/t31-,32-,35+,36+,38-,39-/m0/s1
• InChIKey: WIPSREYNTQIPPR-ACABBMNOSA-N
• XLogP: 7.72
• TPSA: 68.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.99
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6R)-6-[10-[6-[9-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]nonyl]-3H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-ol?

The IUPAC name of (2S,3S,6R)-6-[10-[6-[9-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]nonyl]-3H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-ol (CID 44575951) is (2S,3S,6R)-6-[10-[6-[9-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]nonyl]-3H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-ol.

What is the SMILES notation for (2S,3S,6R)-6-[10-[6-[9-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]nonyl]-3H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-ol?

The canonical SMILES for (2S,3S,6R)-6-[10-[6-[9-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]nonyl]-3H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-ol is C[C@@H]1N[C@H](CCCCCCCCCCc2cc(CCCCCCCCC[C@@H]3CC[C@H](O)[C@H](C)N3)c[n+]3c2C=CC3)CC[C@@H]1O.

What is the InChIKey of (2S,3S,6R)-6-[10-[6-[9-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]nonyl]-3H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-ol?

The InChIKey is WIPSREYNTQIPPR-ACABBMNOSA-N. The full InChI is InChI=1S/C39H68N3O2/c1-31-38(43)26-24-35(40-31)21-16-12-8-4-3-7-11-15-20-34-29-33(30-42-28-18-23-37(34)42)19-14-10-6-5-9-13-17-22-36-25-27-39(44)32(2)41-36/h18,23,29-32,35-36,38-41,43-44H,3-17,19-22,24-28H2,1-2H3/q+1/t31-,32-,35+,36+,38-,39-/m0/s1.

What are the key properties of (2S,3S,6R)-6-[10-[6-[9-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]nonyl]-3H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-ol?

(2S,3S,6R)-6-[10-[6-[9-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]nonyl]-3H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-ol has a molecular weight of 610.99 g/mol, XLogP of 7.72, 21 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,6R)-6-[10-[6-[9-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]nonyl]-3H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-ol is sourced from PubChem (CID 44575951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).