(S)-[(2S)-5-ethenyl-1-octadecyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxy-1-methylquinolin-1-ium-4-yl)methanol

C39H64N2O2+2 — CID 134450963

About (S)-[(2S)-5-ethenyl-1-octadecyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxy-1-methylquinolin-1-ium-4-yl)methanol

(S)-[(2S)-5-ethenyl-1-octadecyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxy-1-methylquinolin-1-ium-4-yl)methanol (PubChem CID 134450963) has the molecular formula C39H64N2O2+2 and a molecular weight of 592.95 g/mol. Its IUPAC name is (S)-[(2S)-5-ethenyl-1-octadecyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxy-1-methylquinolin-1-ium-4-yl)methanol.

Molecular Properties

• Compound Name: (S)-[(2S)-5-ethenyl-1-octadecyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxy-1-methylquinolin-1-ium-4-yl)methanol
• PubChem CID: 134450963
• Molecular Formula: C39H64N2O2+2
• Molecular Weight: 592.95 g/mol
• Exact Mass: 592.50
• IUPAC Name: (S)-[(2S)-5-ethenyl-1-octadecyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxy-1-methylquinolin-1-ium-4-yl)methanol
• SMILES: C=CC1C[N+]2(CCCCCCCCCCCCCCCCCC)CCC1C[C@H]2[C@@H](O)c1cc[n+](C)c2ccc(OC)cc12
• InChI: InChI=1S/C39H64N2O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-41-28-25-33(32(6-2)31-41)29-38(41)39(42)35-24-26-40(3)37-23-22-34(43-4)30-36(35)37/h6,22-24,26,30,32-33,38-39,42H,2,5,7-21,25,27-29,31H2,1,3-4H3/q+2/t32?,33?,38-,39-,41?/m0/s1
• InChIKey: QMMPPPACOFHTRD-XEGAJYMCSA-N
• XLogP: 9.38
• TPSA: 33.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 21
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.95
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (S)-[(2S)-5-ethenyl-1-octadecyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxy-1-methylquinolin-1-ium-4-yl)methanol?

The IUPAC name of (S)-[(2S)-5-ethenyl-1-octadecyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxy-1-methylquinolin-1-ium-4-yl)methanol (CID 134450963) is (S)-[(2S)-5-ethenyl-1-octadecyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxy-1-methylquinolin-1-ium-4-yl)methanol.

What is the SMILES notation for (S)-[(2S)-5-ethenyl-1-octadecyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxy-1-methylquinolin-1-ium-4-yl)methanol?

The canonical SMILES for (S)-[(2S)-5-ethenyl-1-octadecyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxy-1-methylquinolin-1-ium-4-yl)methanol is C=CC1C[N+]2(CCCCCCCCCCCCCCCCCC)CCC1C[C@H]2[C@@H](O)c1cc[n+](C)c2ccc(OC)cc12.

What is the InChIKey of (S)-[(2S)-5-ethenyl-1-octadecyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxy-1-methylquinolin-1-ium-4-yl)methanol?

The InChIKey is QMMPPPACOFHTRD-XEGAJYMCSA-N. The full InChI is InChI=1S/C39H64N2O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-41-28-25-33(32(6-2)31-41)29-38(41)39(42)35-24-26-40(3)37-23-22-34(43-4)30-36(35)37/h6,22-24,26,30,32-33,38-39,42H,2,5,7-21,25,27-29,31H2,1,3-4H3/q+2/t32?,33?,38-,39-,41?/m0/s1.

What are the key properties of (S)-[(2S)-5-ethenyl-1-octadecyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxy-1-methylquinolin-1-ium-4-yl)methanol?

(S)-[(2S)-5-ethenyl-1-octadecyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxy-1-methylquinolin-1-ium-4-yl)methanol has a molecular weight of 592.95 g/mol, XLogP of 9.38, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-[(2S)-5-ethenyl-1-octadecyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxy-1-methylquinolin-1-ium-4-yl)methanol is sourced from PubChem (CID 134450963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).