1-hexadecyl-2-propan-2-yl-3-tridecylimidazol-3-ium

C35H69N2+ — CID 87811500

IUPAC1-hexadecyl-2-propan-2-yl-3-tridecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCC)c1C(C)C
InChIInChI=1S/C35H69N2/c1-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-37-33-32-36(35(37)34(3)4)30-28-26-24-22-20-16-14-12-10-8-6-2/h32-34H,5-31H2,1-4H3/q+1
InChIKeyFHJMLKFJPSHFFO-UHFFFAOYSA-N
MW517.95 g/mol
LogP11.69
Rot. Bonds28

About 1-hexadecyl-2-propan-2-yl-3-tridecylimidazol-3-ium

1-hexadecyl-2-propan-2-yl-3-tridecylimidazol-3-ium (PubChem CID 87811500) has the molecular formula C35H69N2+ and a molecular weight of 517.95 g/mol. Its IUPAC name is 1-hexadecyl-2-propan-2-yl-3-tridecylimidazol-3-ium.

Molecular Properties

Compound Name1-hexadecyl-2-propan-2-yl-3-tridecylimidazol-3-ium
PubChem CID87811500
Molecular FormulaC35H69N2+
Molecular Weight517.95 g/mol
Exact Mass517.55
IUPAC Name1-hexadecyl-2-propan-2-yl-3-tridecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCC)c1C(C)C
InChIInChI=1S/C35H69N2/c1-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-37-33-32-36(35(37)34(3)4)30-28-26-24-22-20-16-14-12-10-8-6-2/h32-34H,5-31H2,1-4H3/q+1
InChIKeyFHJMLKFJPSHFFO-UHFFFAOYSA-N
XLogP11.69
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.95
LogP ≤ 511.69
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-3-pentadecyl-2-propan-2-ylimidazol-3-ium
CID 87810159
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-2-propan-2-yl-3-tridecylimidazol-3-ium?
The IUPAC name of 1-hexadecyl-2-propan-2-yl-3-tridecylimidazol-3-ium (CID 87811500) is 1-hexadecyl-2-propan-2-yl-3-tridecylimidazol-3-ium.
What is the SMILES notation for 1-hexadecyl-2-propan-2-yl-3-tridecylimidazol-3-ium?
The canonical SMILES for 1-hexadecyl-2-propan-2-yl-3-tridecylimidazol-3-ium is CCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCC)c1C(C)C.
What is the InChIKey of 1-hexadecyl-2-propan-2-yl-3-tridecylimidazol-3-ium?
The InChIKey is FHJMLKFJPSHFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69N2/c1-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-37-33-32-36(35(37)34(3)4)30-28-26-24-22-20-16-14-12-10-8-6-2/h32-34H,5-31H2,1-4H3/q+1.
What are the key properties of 1-hexadecyl-2-propan-2-yl-3-tridecylimidazol-3-ium?
1-hexadecyl-2-propan-2-yl-3-tridecylimidazol-3-ium has a molecular weight of 517.95 g/mol, XLogP of 11.69, 28 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-2-propan-2-yl-3-tridecylimidazol-3-ium is sourced from PubChem (CID 87811500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).