1-(3-phenylpropyl)-2-propyl-3-tridecylimidazol-1-ium

C28H47N2+ — CID 87809209

IUPAC1-(3-phenylpropyl)-2-propyl-3-tridecylimidazol-1-ium
SMILESCCCCCCCCCCCCCn1cc[n+](CCCc2ccccc2)c1CCC
InChIInChI=1S/C28H47N2/c1-3-5-6-7-8-9-10-11-12-13-17-23-29-25-26-30(28(29)19-4-2)24-18-22-27-20-15-14-16-21-27/h14-16,20-21,25-26H,3-13,17-19,22-24H2,1-2H3/q+1
InChIKeyYZJHBVRCUIOEQW-UHFFFAOYSA-N
MW411.70 g/mol
LogP7.67
Rot. Bonds18

About 1-(3-phenylpropyl)-2-propyl-3-tridecylimidazol-1-ium

1-(3-phenylpropyl)-2-propyl-3-tridecylimidazol-1-ium (PubChem CID 87809209) has the molecular formula C28H47N2+ and a molecular weight of 411.70 g/mol. Its IUPAC name is 1-(3-phenylpropyl)-2-propyl-3-tridecylimidazol-1-ium.

Molecular Properties

Compound Name1-(3-phenylpropyl)-2-propyl-3-tridecylimidazol-1-ium
PubChem CID87809209
Molecular FormulaC28H47N2+
Molecular Weight411.70 g/mol
Exact Mass411.37
IUPAC Name1-(3-phenylpropyl)-2-propyl-3-tridecylimidazol-1-ium
SMILESCCCCCCCCCCCCCn1cc[n+](CCCc2ccccc2)c1CCC
InChIInChI=1S/C28H47N2/c1-3-5-6-7-8-9-10-11-12-13-17-23-29-25-26-30(28(29)19-4-2)24-18-22-27-20-15-14-16-21-27/h14-16,20-21,25-26H,3-13,17-19,22-24H2,1-2H3/q+1
InChIKeyYZJHBVRCUIOEQW-UHFFFAOYSA-N
XLogP7.67
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.70
LogP ≤ 57.67
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-butyl-1-(3-phenylpropyl)-3-tetradecylimidazol-1-ium
CID 87805108
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylpropyl)-2-propyl-3-tridecylimidazol-1-ium?
The IUPAC name of 1-(3-phenylpropyl)-2-propyl-3-tridecylimidazol-1-ium (CID 87809209) is 1-(3-phenylpropyl)-2-propyl-3-tridecylimidazol-1-ium.
What is the SMILES notation for 1-(3-phenylpropyl)-2-propyl-3-tridecylimidazol-1-ium?
The canonical SMILES for 1-(3-phenylpropyl)-2-propyl-3-tridecylimidazol-1-ium is CCCCCCCCCCCCCn1cc[n+](CCCc2ccccc2)c1CCC.
What is the InChIKey of 1-(3-phenylpropyl)-2-propyl-3-tridecylimidazol-1-ium?
The InChIKey is YZJHBVRCUIOEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N2/c1-3-5-6-7-8-9-10-11-12-13-17-23-29-25-26-30(28(29)19-4-2)24-18-22-27-20-15-14-16-21-27/h14-16,20-21,25-26H,3-13,17-19,22-24H2,1-2H3/q+1.
What are the key properties of 1-(3-phenylpropyl)-2-propyl-3-tridecylimidazol-1-ium?
1-(3-phenylpropyl)-2-propyl-3-tridecylimidazol-1-ium has a molecular weight of 411.70 g/mol, XLogP of 7.67, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylpropyl)-2-propyl-3-tridecylimidazol-1-ium is sourced from PubChem (CID 87809209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).