1-ethyl-2-pentyl-3-(3-phenylpropyl)imidazol-3-ium

C19H29N2+ — CID 87808171

IUPAC1-ethyl-2-pentyl-3-(3-phenylpropyl)imidazol-3-ium
SMILESCCCCCc1n(CC)cc[n+]1CCCc1ccccc1
InChIInChI=1S/C19H29N2/c1-3-5-7-14-19-20(4-2)16-17-21(19)15-10-13-18-11-8-6-9-12-18/h6,8-9,11-12,16-17H,3-5,7,10,13-15H2,1-2H3/q+1
InChIKeyHXTRSZXAWBJORM-UHFFFAOYSA-N
MW285.45 g/mol
LogP4.16
Rot. Bonds9

About 1-ethyl-2-pentyl-3-(3-phenylpropyl)imidazol-3-ium

1-ethyl-2-pentyl-3-(3-phenylpropyl)imidazol-3-ium (PubChem CID 87808171) has the molecular formula C19H29N2+ and a molecular weight of 285.45 g/mol. Its IUPAC name is 1-ethyl-2-pentyl-3-(3-phenylpropyl)imidazol-3-ium.

Molecular Properties

Compound Name1-ethyl-2-pentyl-3-(3-phenylpropyl)imidazol-3-ium
PubChem CID87808171
Molecular FormulaC19H29N2+
Molecular Weight285.45 g/mol
Exact Mass285.23
IUPAC Name1-ethyl-2-pentyl-3-(3-phenylpropyl)imidazol-3-ium
SMILESCCCCCc1n(CC)cc[n+]1CCCc1ccccc1
InChIInChI=1S/C19H29N2/c1-3-5-7-14-19-20(4-2)16-17-21(19)15-10-13-18-11-8-6-9-12-18/h6,8-9,11-12,16-17H,3-5,7,10,13-15H2,1-2H3/q+1
InChIKeyHXTRSZXAWBJORM-UHFFFAOYSA-N
XLogP4.16
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 54.16
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-(3-phenylpropyl)-3-tetradecyl-2-tridecylimidazol-1-ium
CID 87897217
2-nonadecyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium
CID 87809616
2-decyl-1-dodecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87809005
1-decyl-2-hexadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87806574
2-heptyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium
CID 87808628
1-hexyl-2-nonadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87896317
1-octadecyl-3-(3-phenylpropyl)-2-undecylimidazol-3-ium
CID 87811505
2-dodecyl-1-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87810706
2-heptyl-1-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87811548
1-heptyl-3-(3-phenylpropyl)-2-tetradecylimidazol-3-ium
CID 87897104
1-hexyl-2-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87809555
1-decyl-2-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87896740

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-pentyl-3-(3-phenylpropyl)imidazol-3-ium?
The IUPAC name of 1-ethyl-2-pentyl-3-(3-phenylpropyl)imidazol-3-ium (CID 87808171) is 1-ethyl-2-pentyl-3-(3-phenylpropyl)imidazol-3-ium.
What is the SMILES notation for 1-ethyl-2-pentyl-3-(3-phenylpropyl)imidazol-3-ium?
The canonical SMILES for 1-ethyl-2-pentyl-3-(3-phenylpropyl)imidazol-3-ium is CCCCCc1n(CC)cc[n+]1CCCc1ccccc1.
What is the InChIKey of 1-ethyl-2-pentyl-3-(3-phenylpropyl)imidazol-3-ium?
The InChIKey is HXTRSZXAWBJORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N2/c1-3-5-7-14-19-20(4-2)16-17-21(19)15-10-13-18-11-8-6-9-12-18/h6,8-9,11-12,16-17H,3-5,7,10,13-15H2,1-2H3/q+1.
What are the key properties of 1-ethyl-2-pentyl-3-(3-phenylpropyl)imidazol-3-ium?
1-ethyl-2-pentyl-3-(3-phenylpropyl)imidazol-3-ium has a molecular weight of 285.45 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-pentyl-3-(3-phenylpropyl)imidazol-3-ium is sourced from PubChem (CID 87808171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).