1-hexadecyl-3-pentadecyl-2-propan-2-ylimidazol-3-ium

C37H73N2+ — CID 87810159

IUPAC1-hexadecyl-3-pentadecyl-2-propan-2-ylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCCC)c1C(C)C
InChIInChI=1S/C37H73N2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-35-34-38(37(39)36(3)4)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h34-36H,5-33H2,1-4H3/q+1
InChIKeyGDARXTZDUSGWEO-UHFFFAOYSA-N
MW546.01 g/mol
LogP12.47
Rot. Bonds30

About 1-hexadecyl-3-pentadecyl-2-propan-2-ylimidazol-3-ium

1-hexadecyl-3-pentadecyl-2-propan-2-ylimidazol-3-ium (PubChem CID 87810159) has the molecular formula C37H73N2+ and a molecular weight of 546.01 g/mol. Its IUPAC name is 1-hexadecyl-3-pentadecyl-2-propan-2-ylimidazol-3-ium.

Molecular Properties

Compound Name1-hexadecyl-3-pentadecyl-2-propan-2-ylimidazol-3-ium
PubChem CID87810159
Molecular FormulaC37H73N2+
Molecular Weight546.01 g/mol
Exact Mass545.58
IUPAC Name1-hexadecyl-3-pentadecyl-2-propan-2-ylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCCC)c1C(C)C
InChIInChI=1S/C37H73N2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-35-34-38(37(39)36(3)4)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h34-36H,5-33H2,1-4H3/q+1
InChIKeyGDARXTZDUSGWEO-UHFFFAOYSA-N
XLogP12.47
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.01
LogP ≤ 512.47
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-hexyl-2-propan-2-ylimidazol-1-ium
CID 87811109
1-hexadecyl-2-propan-2-yl-3-tridecylimidazol-3-ium
CID 87811500
1-decyl-3-dodecyl-2-propan-2-ylimidazol-3-ium
CID 87810911
1-hexyl-3-pentadecyl-2-propan-2-ylimidazol-3-ium
CID 87811266
1-nonadecyl-3-pentadecyl-2-propan-2-ylimidazol-3-ium
CID 87810733
1-dodecyl-3-pentyl-2-propan-2-ylimidazol-3-ium
CID 87811134
1-heptyl-2-propan-2-yl-3-tridecylimidazol-1-ium
CID 87896347
2-propan-2-yl-1-propyl-3-tridecylimidazol-1-ium
CID 87811155
1-ethyl-3-octadecyl-2-propan-2-ylimidazol-3-ium
CID 87895916
1-octadecyl-3-(3-phenylpropyl)-2-propan-2-ylimidazol-3-ium
CID 87809662
1-heptadecyl-2-(1-heptadecyl-3-heptylimidazol-3-ium-2-yl)-3-octylimidazol-1-ium
CID 91510858
1-heptyl-3-nonadecyl-2-(1-nonadecyl-3-octylimidazol-1-ium-2-yl)imidazol-1-ium
CID 91388289

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-3-pentadecyl-2-propan-2-ylimidazol-3-ium?
The IUPAC name of 1-hexadecyl-3-pentadecyl-2-propan-2-ylimidazol-3-ium (CID 87810159) is 1-hexadecyl-3-pentadecyl-2-propan-2-ylimidazol-3-ium.
What is the SMILES notation for 1-hexadecyl-3-pentadecyl-2-propan-2-ylimidazol-3-ium?
The canonical SMILES for 1-hexadecyl-3-pentadecyl-2-propan-2-ylimidazol-3-ium is CCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCCC)c1C(C)C.
What is the InChIKey of 1-hexadecyl-3-pentadecyl-2-propan-2-ylimidazol-3-ium?
The InChIKey is GDARXTZDUSGWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H73N2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-35-34-38(37(39)36(3)4)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h34-36H,5-33H2,1-4H3/q+1.
What are the key properties of 1-hexadecyl-3-pentadecyl-2-propan-2-ylimidazol-3-ium?
1-hexadecyl-3-pentadecyl-2-propan-2-ylimidazol-3-ium has a molecular weight of 546.01 g/mol, XLogP of 12.47, 30 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-3-pentadecyl-2-propan-2-ylimidazol-3-ium is sourced from PubChem (CID 87810159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).