1-heptyl-3-(4-phenylbutyl)imidazol-1-ium chloride

C20H31ClN2 — CID 23182143

IUPAC1-heptyl-3-(4-phenylbutyl)imidazol-1-ium chloride
SMILESCCCCCCC[n+]1ccn(CCCCc2ccccc2)c1.[Cl-]
InChIInChI=1S/C20H31N2.ClH/c1-2-3-4-5-10-15-21-17-18-22(19-21)16-11-9-14-20-12-7-6-8-13-20;/h6-8,12-13,17-19H,2-5,9-11,14-16H2,1H3;1H/q+1;/p-1
InChIKeyCSRQQIUPGRWNNW-UHFFFAOYSA-M
MW334.94 g/mol
LogP1.77
Rot. Bonds11

About 1-heptyl-3-(4-phenylbutyl)imidazol-1-ium chloride

1-heptyl-3-(4-phenylbutyl)imidazol-1-ium chloride (PubChem CID 23182143) has the molecular formula C20H31ClN2 and a molecular weight of 334.94 g/mol. Its IUPAC name is 1-heptyl-3-(4-phenylbutyl)imidazol-1-ium chloride.

Molecular Properties

Compound Name1-heptyl-3-(4-phenylbutyl)imidazol-1-ium chloride
PubChem CID23182143
Molecular FormulaC20H31ClN2
Molecular Weight334.94 g/mol
Exact Mass334.22
IUPAC Name1-heptyl-3-(4-phenylbutyl)imidazol-1-ium chloride
SMILESCCCCCCC[n+]1ccn(CCCCc2ccccc2)c1.[Cl-]
InChIInChI=1S/C20H31N2.ClH/c1-2-3-4-5-10-15-21-17-18-22(19-21)16-11-9-14-20-12-7-6-8-13-20;/h6-8,12-13,17-19H,2-5,9-11,14-16H2,1H3;1H/q+1;/p-1
InChIKeyCSRQQIUPGRWNNW-UHFFFAOYSA-M
XLogP1.77
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.94
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1-benzyl-3-heptylimidazol-1-ium
CID 87809088
1-benzyl-3-pentadecylimidazol-1-ium
CID 87812078
1,3-dioctylimidazol-1-ium bromide
CID 141246153
1,3-dioctylimidazol-1-ium fluoride
CID 141499000
1-hexadecyl-3-tetradecylimidazol-1-ium bromide
CID 166517209

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-3-(4-phenylbutyl)imidazol-1-ium chloride?
The IUPAC name of 1-heptyl-3-(4-phenylbutyl)imidazol-1-ium chloride (CID 23182143) is 1-heptyl-3-(4-phenylbutyl)imidazol-1-ium chloride.
What is the SMILES notation for 1-heptyl-3-(4-phenylbutyl)imidazol-1-ium chloride?
The canonical SMILES for 1-heptyl-3-(4-phenylbutyl)imidazol-1-ium chloride is CCCCCCC[n+]1ccn(CCCCc2ccccc2)c1.[Cl-].
What is the InChIKey of 1-heptyl-3-(4-phenylbutyl)imidazol-1-ium chloride?
The InChIKey is CSRQQIUPGRWNNW-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H31N2.ClH/c1-2-3-4-5-10-15-21-17-18-22(19-21)16-11-9-14-20-12-7-6-8-13-20;/h6-8,12-13,17-19H,2-5,9-11,14-16H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-heptyl-3-(4-phenylbutyl)imidazol-1-ium chloride?
1-heptyl-3-(4-phenylbutyl)imidazol-1-ium chloride has a molecular weight of 334.94 g/mol, XLogP of 1.77, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-3-(4-phenylbutyl)imidazol-1-ium chloride is sourced from PubChem (CID 23182143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).