4-(2-chloro-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)-N,N-dimethylbutan-1-amine hexafluorophosphate

C10H21ClF6N3P — CID 175863079

IUPAC4-(2-chloro-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)-N,N-dimethylbutan-1-amine hexafluorophosphate
SMILESCN(C)CCCCN1CC[N+](C)=C1Cl.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C10H21ClN3.F6P/c1-12(2)6-4-5-7-14-9-8-13(3)10(14)11;1-7(2,3,4,5)6/h4-9H2,1-3H3;/q+1;-1
InChIKeyBJUHBGMOHZLNJY-UHFFFAOYSA-N
MW363.71 g/mol
LogP4.26
Rot. Bonds5

About 4-(2-chloro-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)-N,N-dimethylbutan-1-amine hexafluorophosphate

4-(2-chloro-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)-N,N-dimethylbutan-1-amine hexafluorophosphate (PubChem CID 175863079) has the molecular formula C10H21ClF6N3P and a molecular weight of 363.71 g/mol. Its IUPAC name is 4-(2-chloro-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)-N,N-dimethylbutan-1-amine hexafluorophosphate.

Molecular Properties

Compound Name4-(2-chloro-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)-N,N-dimethylbutan-1-amine hexafluorophosphate
PubChem CID175863079
Molecular FormulaC10H21ClF6N3P
Molecular Weight363.71 g/mol
Exact Mass363.11
IUPAC Name4-(2-chloro-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)-N,N-dimethylbutan-1-amine hexafluorophosphate
SMILESCN(C)CCCCN1CC[N+](C)=C1Cl.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C10H21ClN3.F6P/c1-12(2)6-4-5-7-14-9-8-13(3)10(14)11;1-7(2,3,4,5)6/h4-9H2,1-3H3;/q+1;-1
InChIKeyBJUHBGMOHZLNJY-UHFFFAOYSA-N
XLogP4.26
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.71
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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 4-(2-chloro-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)-N,N-dimethylbutan-1-amine hexafluorophosphate?
The IUPAC name of 4-(2-chloro-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)-N,N-dimethylbutan-1-amine hexafluorophosphate (CID 175863079) is 4-(2-chloro-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)-N,N-dimethylbutan-1-amine hexafluorophosphate.
What is the SMILES notation for 4-(2-chloro-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)-N,N-dimethylbutan-1-amine hexafluorophosphate?
The canonical SMILES for 4-(2-chloro-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)-N,N-dimethylbutan-1-amine hexafluorophosphate is CN(C)CCCCN1CC[N+](C)=C1Cl.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 4-(2-chloro-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)-N,N-dimethylbutan-1-amine hexafluorophosphate?
The InChIKey is BJUHBGMOHZLNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21ClN3.F6P/c1-12(2)6-4-5-7-14-9-8-13(3)10(14)11;1-7(2,3,4,5)6/h4-9H2,1-3H3;/q+1;-1.
What are the key properties of 4-(2-chloro-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)-N,N-dimethylbutan-1-amine hexafluorophosphate?
4-(2-chloro-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)-N,N-dimethylbutan-1-amine hexafluorophosphate has a molecular weight of 363.71 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)-N,N-dimethylbutan-1-amine hexafluorophosphate is sourced from PubChem (CID 175863079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).