1-methyl-3-[[17-[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl]imidazol-1-ium dihexafluorophosphate

C50H62F12N4O4P2 — CID 11586172

About 1-methyl-3-[[17-[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl]imidazol-1-ium dihexafluorophosphate

1-methyl-3-[[17-[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl]imidazol-1-ium dihexafluorophosphate (PubChem CID 11586172) has the molecular formula C50H62F12N4O4P2 and a molecular weight of 1072.99 g/mol. Its IUPAC name is 1-methyl-3-[[17-[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl]imidazol-1-ium dihexafluorophosphate.

Molecular Properties

• Compound Name: 1-methyl-3-[[17-[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl]imidazol-1-ium dihexafluorophosphate
• PubChem CID: 11586172
• Molecular Formula: C50H62F12N4O4P2
• Molecular Weight: 1072.99 g/mol
• Exact Mass: 1072.41
• IUPAC Name: 1-methyl-3-[[17-[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl]imidazol-1-ium dihexafluorophosphate
• SMILES: CCCOc1c2cccc1Cc1cc(Cn3cc[n+](C)c3)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(Cn3cc[n+](C)c3)cc(c1OCCC)C2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
• InChI: InChI=1S/C50H62N4O4.2F6P/c1-7-21-55-47-39-13-11-14-40(47)30-44-26-38(34-54-20-18-52(6)36-54)28-46(50(44)58-24-10-4)32-42-16-12-15-41(48(42)56-22-8-2)31-45-27-37(33-53-19-17-51(5)35-53)25-43(29-39)49(45)57-23-9-3;2*1-7(2,3,4,5)6/h11-20,25-28,35-36H,7-10,21-24,29-34H2,1-6H3;;/q+2;2*-1
• InChIKey: UVKVCRHVWZTENL-UHFFFAOYSA-N
• XLogP: 15.63
• TPSA: 54.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1072.99
LogP ≤ 5	15.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[17-[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl]imidazol-1-ium dihexafluorophosphate?

The IUPAC name of 1-methyl-3-[[17-[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl]imidazol-1-ium dihexafluorophosphate (CID 11586172) is 1-methyl-3-[[17-[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl]imidazol-1-ium dihexafluorophosphate.

What is the SMILES notation for 1-methyl-3-[[17-[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl]imidazol-1-ium dihexafluorophosphate?

The canonical SMILES for 1-methyl-3-[[17-[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl]imidazol-1-ium dihexafluorophosphate is CCCOc1c2cccc1Cc1cc(Cn3cc[n+](C)c3)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(Cn3cc[n+](C)c3)cc(c1OCCC)C2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.

What is the InChIKey of 1-methyl-3-[[17-[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl]imidazol-1-ium dihexafluorophosphate?

The InChIKey is UVKVCRHVWZTENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62N4O4.2F6P/c1-7-21-55-47-39-13-11-14-40(47)30-44-26-38(34-54-20-18-52(6)36-54)28-46(50(44)58-24-10-4)32-42-16-12-15-41(48(42)56-22-8-2)31-45-27-37(33-53-19-17-51(5)35-53)25-43(29-39)49(45)57-23-9-3;2*1-7(2,3,4,5)6/h11-20,25-28,35-36H,7-10,21-24,29-34H2,1-6H3;;/q+2;2*-1.

What are the key properties of 1-methyl-3-[[17-[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl]imidazol-1-ium dihexafluorophosphate?

1-methyl-3-[[17-[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl]imidazol-1-ium dihexafluorophosphate has a molecular weight of 1072.99 g/mol, XLogP of 15.63, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-[[17-[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl]imidazol-1-ium dihexafluorophosphate is sourced from PubChem (CID 11586172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).