1,3-di(nonyl)benzimidazol-3-ium hexafluorophosphate

C25H43F6N2P — CID 139045132

IUPAC1,3-di(nonyl)benzimidazol-3-ium hexafluorophosphate
SMILESCCCCCCCCCn1c[n+](CCCCCCCCC)c2ccccc21.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C25H43N2.F6P/c1-3-5-7-9-11-13-17-21-26-23-27(25-20-16-15-19-24(25)26)22-18-14-12-10-8-6-4-2;1-7(2,3,4,5)6/h15-16,19-20,23H,3-14,17-18,21-22H2,1-2H3;/q+1;-1
InChIKeyBLLFHHJNJWZRAX-UHFFFAOYSA-N
MW516.60 g/mol
LogP10.81
Rot. Bonds16

About 1,3-di(nonyl)benzimidazol-3-ium hexafluorophosphate

1,3-di(nonyl)benzimidazol-3-ium hexafluorophosphate (PubChem CID 139045132) has the molecular formula C25H43F6N2P and a molecular weight of 516.60 g/mol. Its IUPAC name is 1,3-di(nonyl)benzimidazol-3-ium hexafluorophosphate.

Molecular Properties

Compound Name1,3-di(nonyl)benzimidazol-3-ium hexafluorophosphate
PubChem CID139045132
Molecular FormulaC25H43F6N2P
Molecular Weight516.60 g/mol
Exact Mass516.31
IUPAC Name1,3-di(nonyl)benzimidazol-3-ium hexafluorophosphate
SMILESCCCCCCCCCn1c[n+](CCCCCCCCC)c2ccccc21.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C25H43N2.F6P/c1-3-5-7-9-11-13-17-21-26-23-27(25-20-16-15-19-24(25)26)22-18-14-12-10-8-6-4-2;1-7(2,3,4,5)6/h15-16,19-20,23H,3-14,17-18,21-22H2,1-2H3;/q+1;-1
InChIKeyBLLFHHJNJWZRAX-UHFFFAOYSA-N
XLogP10.81
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-di(undecyl)benzimidazol-3-ium
CID 139045147
1-docosyl-3-methylbenzimidazol-3-ium bromide
CID 118561126
1-butyl-3-(3-phenoxypropyl)benzimidazol-3-ium bromide
CID 146109935
1-butyl-3-(hexadecoxymethyl)benzimidazol-3-ium chloride
CID 10344414
5,6-dimethyl-1,3-di(nonyl)benzimidazol-3-ium
CID 3888461
6-(3-ethylbenzimidazol-1-ium-1-yl)hexan-1-ol bromide
CID 89439356
1-methyl-3-propylbenzimidazol-1-ium hexafluorophosphate
CID 139045228
1-[4-(benzimidazol-1-yl)butyl]-3-[3-[3-[4-(benzimidazol-1-yl)butyl]benzimidazol-1-ium-1-yl]propyl]benzimidazol-3-ium
CID 11693606
1-methyl-3-[6-(3-methylbenzimidazol-3-ium-1-yl)hexyl]benzimidazol-1-ium
CID 24809001
1-butyl-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium
CID 91824736
1-[4-(benzimidazol-1-yl)butyl]-3-[3-[3-[4-(benzimidazol-1-yl)butyl]benzimidazol-1-ium-1-yl]propyl]benzimidazol-3-ium diiodide
CID 11693605
1-hexadecyl-3-[6-(3-hexadecylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium dibromide
CID 25068115

Frequently Asked Questions

What is the IUPAC name of 1,3-di(nonyl)benzimidazol-3-ium hexafluorophosphate?
The IUPAC name of 1,3-di(nonyl)benzimidazol-3-ium hexafluorophosphate (CID 139045132) is 1,3-di(nonyl)benzimidazol-3-ium hexafluorophosphate.
What is the SMILES notation for 1,3-di(nonyl)benzimidazol-3-ium hexafluorophosphate?
The canonical SMILES for 1,3-di(nonyl)benzimidazol-3-ium hexafluorophosphate is CCCCCCCCCn1c[n+](CCCCCCCCC)c2ccccc21.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1,3-di(nonyl)benzimidazol-3-ium hexafluorophosphate?
The InChIKey is BLLFHHJNJWZRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N2.F6P/c1-3-5-7-9-11-13-17-21-26-23-27(25-20-16-15-19-24(25)26)22-18-14-12-10-8-6-4-2;1-7(2,3,4,5)6/h15-16,19-20,23H,3-14,17-18,21-22H2,1-2H3;/q+1;-1.
What are the key properties of 1,3-di(nonyl)benzimidazol-3-ium hexafluorophosphate?
1,3-di(nonyl)benzimidazol-3-ium hexafluorophosphate has a molecular weight of 516.60 g/mol, XLogP of 10.81, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(nonyl)benzimidazol-3-ium hexafluorophosphate is sourced from PubChem (CID 139045132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).