1-[[2,4,6-triethyl-3,5-bis(quinolin-1-ium-1-ylmethyl)phenyl]methyl]quinolin-1-ium trihexafluorophosphate

C42H42F18N3P3 — CID 45258147

IUPAC1-[[2,4,6-triethyl-3,5-bis(quinolin-1-ium-1-ylmethyl)phenyl]methyl]quinolin-1-ium trihexafluorophosphate
SMILESCCc1c(C[n+]2cccc3ccccc32)c(CC)c(C[n+]2cccc3ccccc32)c(CC)c1C[n+]1cccc2ccccc21.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C42H42N3.3F6P/c1-4-34-37(28-43-25-13-19-31-16-7-10-22-40(31)43)35(5-2)39(30-45-27-15-21-33-18-9-12-24-42(33)45)36(6-3)38(34)29-44-26-14-20-32-17-8-11-23-41(32)44;3*1-7(2,3,4,5)6/h7-27H,4-6,28-30H2,1-3H3;;;/q+3;3*-1
InChIKeyUGICSRPXQNTADY-UHFFFAOYSA-N
MW1023.70 g/mol
LogP17.99
Rot. Bonds9

About 1-[[2,4,6-triethyl-3,5-bis(quinolin-1-ium-1-ylmethyl)phenyl]methyl]quinolin-1-ium trihexafluorophosphate

1-[[2,4,6-triethyl-3,5-bis(quinolin-1-ium-1-ylmethyl)phenyl]methyl]quinolin-1-ium trihexafluorophosphate (PubChem CID 45258147) has the molecular formula C42H42F18N3P3 and a molecular weight of 1023.70 g/mol. Its IUPAC name is 1-[[2,4,6-triethyl-3,5-bis(quinolin-1-ium-1-ylmethyl)phenyl]methyl]quinolin-1-ium trihexafluorophosphate.

Molecular Properties

Compound Name1-[[2,4,6-triethyl-3,5-bis(quinolin-1-ium-1-ylmethyl)phenyl]methyl]quinolin-1-ium trihexafluorophosphate
PubChem CID45258147
Molecular FormulaC42H42F18N3P3
Molecular Weight1023.70 g/mol
Exact Mass1023.23
IUPAC Name1-[[2,4,6-triethyl-3,5-bis(quinolin-1-ium-1-ylmethyl)phenyl]methyl]quinolin-1-ium trihexafluorophosphate
SMILESCCc1c(C[n+]2cccc3ccccc32)c(CC)c(C[n+]2cccc3ccccc32)c(CC)c1C[n+]1cccc2ccccc21.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C42H42N3.3F6P/c1-4-34-37(28-43-25-13-19-31-16-7-10-22-40(31)43)35(5-2)39(30-45-27-15-21-33-18-9-12-24-42(33)45)36(6-3)38(34)29-44-26-14-20-32-17-8-11-23-41(32)44;3*1-7(2,3,4,5)6/h7-27H,4-6,28-30H2,1-3H3;;;/q+3;3*-1
InChIKeyUGICSRPXQNTADY-UHFFFAOYSA-N
XLogP17.99
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.70
LogP ≤ 517.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[[2,4,6-triethyl-3,5-bis(quinolin-1-ium-1-ylmethyl)phenyl]methyl]quinolin-1-ium trihexafluorophosphate with MolForge

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Launch Full Analysis

Related Compounds

1-(2-quinolin-1-ium-1-ylethyl)quinolin-1-ium dibromide
CID 53422079
1-(pentacen-6-ylmethyl)quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139741649
1-benzylquinolin-1-ium;1,1,2,2-tetraphenylethane-1,2-diol
CID 162212914
1-(naphthalen-2-ylmethyl)quinolin-1-ium
CID 139742100
1-(11-quinolin-1-ium-1-ylundecyl)quinolin-1-ium
CID 11238482
1-[(4-tert-butylphenyl)methyl]quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742286
1-(8-quinolin-1-ium-1-yloctyl)quinolin-1-ium dibromide
CID 54581375
1-[(E)-4-quinolin-1-ium-1-ylbut-2-enyl]quinolin-1-ium dibromide
CID 54580374
1-[(4-bromo-2-fluorophenyl)methyl]quinolin-1-ium
CID 86056972
1-[(4-bromophenyl)methyl]quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742155
1-ethyl-7-fluoroquinolin-1-ium
CID 44723590
ethyl 4-(quinolin-1-ium-1-ylmethyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139741981

Frequently Asked Questions

What is the IUPAC name of 1-[[2,4,6-triethyl-3,5-bis(quinolin-1-ium-1-ylmethyl)phenyl]methyl]quinolin-1-ium trihexafluorophosphate?
The IUPAC name of 1-[[2,4,6-triethyl-3,5-bis(quinolin-1-ium-1-ylmethyl)phenyl]methyl]quinolin-1-ium trihexafluorophosphate (CID 45258147) is 1-[[2,4,6-triethyl-3,5-bis(quinolin-1-ium-1-ylmethyl)phenyl]methyl]quinolin-1-ium trihexafluorophosphate.
What is the SMILES notation for 1-[[2,4,6-triethyl-3,5-bis(quinolin-1-ium-1-ylmethyl)phenyl]methyl]quinolin-1-ium trihexafluorophosphate?
The canonical SMILES for 1-[[2,4,6-triethyl-3,5-bis(quinolin-1-ium-1-ylmethyl)phenyl]methyl]quinolin-1-ium trihexafluorophosphate is CCc1c(C[n+]2cccc3ccccc32)c(CC)c(C[n+]2cccc3ccccc32)c(CC)c1C[n+]1cccc2ccccc21.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-[[2,4,6-triethyl-3,5-bis(quinolin-1-ium-1-ylmethyl)phenyl]methyl]quinolin-1-ium trihexafluorophosphate?
The InChIKey is UGICSRPXQNTADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N3.3F6P/c1-4-34-37(28-43-25-13-19-31-16-7-10-22-40(31)43)35(5-2)39(30-45-27-15-21-33-18-9-12-24-42(33)45)36(6-3)38(34)29-44-26-14-20-32-17-8-11-23-41(32)44;3*1-7(2,3,4,5)6/h7-27H,4-6,28-30H2,1-3H3;;;/q+3;3*-1.
What are the key properties of 1-[[2,4,6-triethyl-3,5-bis(quinolin-1-ium-1-ylmethyl)phenyl]methyl]quinolin-1-ium trihexafluorophosphate?
1-[[2,4,6-triethyl-3,5-bis(quinolin-1-ium-1-ylmethyl)phenyl]methyl]quinolin-1-ium trihexafluorophosphate has a molecular weight of 1023.70 g/mol, XLogP of 17.99, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,4,6-triethyl-3,5-bis(quinolin-1-ium-1-ylmethyl)phenyl]methyl]quinolin-1-ium trihexafluorophosphate is sourced from PubChem (CID 45258147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).