2-heptacosan-14-yl-3-heptan-2-yl-1H-imidazol-3-ium

C37H73N2+ — CID 90757914

IUPAC2-heptacosan-14-yl-3-heptan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCCCC)c1[nH]cc[n+]1C(C)CCCCC
InChIInChI=1S/C37H72N2/c1-5-8-11-13-15-17-19-21-23-25-28-31-36(32-29-26-24-22-20-18-16-14-12-9-6-2)37-38-33-34-39(37)35(4)30-27-10-7-3/h33-36H,5-32H2,1-4H3/p+1
InChIKeyZOPDNKGCEGXWGM-UHFFFAOYSA-O
MW546.01 g/mol
LogP12.93
Rot. Bonds30

About 2-heptacosan-14-yl-3-heptan-2-yl-1H-imidazol-3-ium

2-heptacosan-14-yl-3-heptan-2-yl-1H-imidazol-3-ium (PubChem CID 90757914) has the molecular formula C37H73N2+ and a molecular weight of 546.01 g/mol. Its IUPAC name is 2-heptacosan-14-yl-3-heptan-2-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-heptacosan-14-yl-3-heptan-2-yl-1H-imidazol-3-ium
PubChem CID90757914
Molecular FormulaC37H73N2+
Molecular Weight546.01 g/mol
Exact Mass545.58
IUPAC Name2-heptacosan-14-yl-3-heptan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCCCC)c1[nH]cc[n+]1C(C)CCCCC
InChIInChI=1S/C37H72N2/c1-5-8-11-13-15-17-19-21-23-25-28-31-36(32-29-26-24-22-20-18-16-14-12-9-6-2)37-38-33-34-39(37)35(4)30-27-10-7-3/h33-36H,5-32H2,1-4H3/p+1
InChIKeyZOPDNKGCEGXWGM-UHFFFAOYSA-O
XLogP12.93
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.01
LogP ≤ 512.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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

3-decan-2-yl-2-tricosan-8-yl-1H-imidazol-3-ium
CID 69406670
2-pentadecan-8-yl-3-tridecan-2-yl-1H-imidazol-3-ium
CID 91308371
3-hexadecan-2-yl-2-pentatriacontan-17-yl-1H-imidazol-3-ium
CID 90782118
3-hexadecan-2-yl-2-pentacosan-9-yl-1H-imidazol-3-ium
CID 69406523
2-icosan-8-yl-3-undecan-2-yl-1H-imidazol-3-ium
CID 90875198
2-hexacosan-11-yl-3-undecan-2-yl-1H-imidazol-3-ium
CID 90948368
2-hexacosan-13-yl-3-tridecan-2-yl-1H-imidazol-3-ium
CID 91560255
2-henicosan-8-yl-3-octan-2-yl-1H-imidazol-3-ium
CID 91193154
2-pentacosan-10-yl-3-tridecan-2-yl-1H-imidazol-3-ium
CID 90986638
2-hexadecan-8-yl-3-nonadecan-2-yl-1H-imidazol-3-ium
CID 91524207
2-dotriacontan-16-yl-3-tetradecan-2-yl-1H-imidazol-3-ium
CID 91370110
3-heptadecan-2-yl-2-tricosan-10-yl-1H-imidazol-3-ium
CID 91112647

Frequently Asked Questions

What is the IUPAC name of 2-heptacosan-14-yl-3-heptan-2-yl-1H-imidazol-3-ium?
The IUPAC name of 2-heptacosan-14-yl-3-heptan-2-yl-1H-imidazol-3-ium (CID 90757914) is 2-heptacosan-14-yl-3-heptan-2-yl-1H-imidazol-3-ium.
What is the SMILES notation for 2-heptacosan-14-yl-3-heptan-2-yl-1H-imidazol-3-ium?
The canonical SMILES for 2-heptacosan-14-yl-3-heptan-2-yl-1H-imidazol-3-ium is CCCCCCCCCCCCCC(CCCCCCCCCCCCC)c1[nH]cc[n+]1C(C)CCCCC.
What is the InChIKey of 2-heptacosan-14-yl-3-heptan-2-yl-1H-imidazol-3-ium?
The InChIKey is ZOPDNKGCEGXWGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H72N2/c1-5-8-11-13-15-17-19-21-23-25-28-31-36(32-29-26-24-22-20-18-16-14-12-9-6-2)37-38-33-34-39(37)35(4)30-27-10-7-3/h33-36H,5-32H2,1-4H3/p+1.
What are the key properties of 2-heptacosan-14-yl-3-heptan-2-yl-1H-imidazol-3-ium?
2-heptacosan-14-yl-3-heptan-2-yl-1H-imidazol-3-ium has a molecular weight of 546.01 g/mol, XLogP of 12.93, 30 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptacosan-14-yl-3-heptan-2-yl-1H-imidazol-3-ium is sourced from PubChem (CID 90757914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).