1-methyl-3-propylbenzimidazol-1-ium hexafluorophosphate

C11H15F6N2P — CID 139045228

IUPAC1-methyl-3-propylbenzimidazol-1-ium hexafluorophosphate
SMILESCCCn1c[n+](C)c2ccccc21.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C11H15N2.F6P/c1-3-8-13-9-12(2)10-6-4-5-7-11(10)13;1-7(2,3,4,5)6/h4-7,9H,3,8H2,1-2H3;/q+1;-1
InChIKeyLMVWEAGWWXXHQT-UHFFFAOYSA-N
MW320.22 g/mol
LogP5.26
Rot. Bonds2

About 1-methyl-3-propylbenzimidazol-1-ium hexafluorophosphate

1-methyl-3-propylbenzimidazol-1-ium hexafluorophosphate (PubChem CID 139045228) has the molecular formula C11H15F6N2P and a molecular weight of 320.22 g/mol. Its IUPAC name is 1-methyl-3-propylbenzimidazol-1-ium hexafluorophosphate.

Molecular Properties

Compound Name1-methyl-3-propylbenzimidazol-1-ium hexafluorophosphate
PubChem CID139045228
Molecular FormulaC11H15F6N2P
Molecular Weight320.22 g/mol
Exact Mass320.09
IUPAC Name1-methyl-3-propylbenzimidazol-1-ium hexafluorophosphate
SMILESCCCn1c[n+](C)c2ccccc21.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C11H15N2.F6P/c1-3-8-13-9-12(2)10-6-4-5-7-11(10)13;1-7(2,3,4,5)6/h4-7,9H,3,8H2,1-2H3;/q+1;-1
InChIKeyLMVWEAGWWXXHQT-UHFFFAOYSA-N
XLogP5.26
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.22
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propylbenzimidazol-1-ium hexafluorophosphate?
The IUPAC name of 1-methyl-3-propylbenzimidazol-1-ium hexafluorophosphate (CID 139045228) is 1-methyl-3-propylbenzimidazol-1-ium hexafluorophosphate.
What is the SMILES notation for 1-methyl-3-propylbenzimidazol-1-ium hexafluorophosphate?
The canonical SMILES for 1-methyl-3-propylbenzimidazol-1-ium hexafluorophosphate is CCCn1c[n+](C)c2ccccc21.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-methyl-3-propylbenzimidazol-1-ium hexafluorophosphate?
The InChIKey is LMVWEAGWWXXHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N2.F6P/c1-3-8-13-9-12(2)10-6-4-5-7-11(10)13;1-7(2,3,4,5)6/h4-7,9H,3,8H2,1-2H3;/q+1;-1.
What are the key properties of 1-methyl-3-propylbenzimidazol-1-ium hexafluorophosphate?
1-methyl-3-propylbenzimidazol-1-ium hexafluorophosphate has a molecular weight of 320.22 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propylbenzimidazol-1-ium hexafluorophosphate is sourced from PubChem (CID 139045228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).