2-[(4-octadecoxyphenyl)methyl]isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C66H62BF24NO — CID 139740711

About 2-[(4-octadecoxyphenyl)methyl]isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

2-[(4-octadecoxyphenyl)methyl]isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139740711) has the molecular formula C66H62BF24NO and a molecular weight of 1351.99 g/mol. Its IUPAC name is 2-[(4-octadecoxyphenyl)methyl]isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 2-[(4-octadecoxyphenyl)methyl]isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139740711
• Molecular Formula: C66H62BF24NO
• Molecular Weight: 1351.99 g/mol
• Exact Mass: 1351.45
• IUPAC Name: 2-[(4-octadecoxyphenyl)methyl]isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: CCCCCCCCCCCCCCCCCCOc1ccc(C[n+]2ccc3ccccc3c2)cc1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C34H50NO.C32H12BF24/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-36-34-24-22-31(23-25-34)29-35-27-26-32-20-17-18-21-33(32)30-35;34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57/h17-18,20-27,30H,2-16,19,28-29H2,1H3;1-12H/q+1;-1
• InChIKey: SENMKMGGINWYDT-UHFFFAOYSA-N
• XLogP: 21.03
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 24
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1351.99
LogP ≤ 5	21.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-octadecoxyphenyl)methyl]isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 2-[(4-octadecoxyphenyl)methyl]isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139740711) is 2-[(4-octadecoxyphenyl)methyl]isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for 2-[(4-octadecoxyphenyl)methyl]isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for 2-[(4-octadecoxyphenyl)methyl]isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCCCCCCCCCCCCCCCCCOc1ccc(C[n+]2ccc3ccccc3c2)cc1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[(4-octadecoxyphenyl)methyl]isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is SENMKMGGINWYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50NO.C32H12BF24/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-36-34-24-22-31(23-25-34)29-35-27-26-32-20-17-18-21-33(32)30-35;34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57/h17-18,20-27,30H,2-16,19,28-29H2,1H3;1-12H/q+1;-1.

What are the key properties of 2-[(4-octadecoxyphenyl)methyl]isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

2-[(4-octadecoxyphenyl)methyl]isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1351.99 g/mol, XLogP of 21.03, 24 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-octadecoxyphenyl)methyl]isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139740711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).