3-octadecan-2-yl-2-undecan-4-yl-1H-imidazol-3-ium

C32H63N2+ — CID 91053515

IUPAC3-octadecan-2-yl-2-undecan-4-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCC(C)[n+]1cc[nH]c1C(CCC)CCCCCCC
InChIInChI=1S/C32H62N2/c1-5-8-10-12-13-14-15-16-17-18-19-20-22-23-26-30(4)34-29-28-33-32(34)31(25-7-3)27-24-21-11-9-6-2/h28-31H,5-27H2,1-4H3/p+1
InChIKeyCQSUACGSZAMSSE-UHFFFAOYSA-O
MW475.87 g/mol
LogP10.98
Rot. Bonds25

About 3-octadecan-2-yl-2-undecan-4-yl-1H-imidazol-3-ium

3-octadecan-2-yl-2-undecan-4-yl-1H-imidazol-3-ium (PubChem CID 91053515) has the molecular formula C32H63N2+ and a molecular weight of 475.87 g/mol. Its IUPAC name is 3-octadecan-2-yl-2-undecan-4-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-octadecan-2-yl-2-undecan-4-yl-1H-imidazol-3-ium
PubChem CID91053515
Molecular FormulaC32H63N2+
Molecular Weight475.87 g/mol
Exact Mass475.50
IUPAC Name3-octadecan-2-yl-2-undecan-4-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCC(C)[n+]1cc[nH]c1C(CCC)CCCCCCC
InChIInChI=1S/C32H62N2/c1-5-8-10-12-13-14-15-16-17-18-19-20-22-23-26-30(4)34-29-28-33-32(34)31(25-7-3)27-24-21-11-9-6-2/h28-31H,5-27H2,1-4H3/p+1
InChIKeyCQSUACGSZAMSSE-UHFFFAOYSA-O
XLogP10.98
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.87
LogP ≤ 510.98
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

2-henicosan-4-yl-3-pentadecan-2-yl-1H-imidazol-3-ium
CID 91092852
3-hexadecan-2-yl-2-icosan-4-yl-1H-imidazol-3-ium
CID 90854114
2-decan-4-yl-3-heptadecan-2-yl-1H-imidazol-3-ium
CID 69408838
2-heptacosan-14-yl-3-heptan-2-yl-1H-imidazol-3-ium
CID 90757914
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-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

Frequently Asked Questions

What is the IUPAC name of 3-octadecan-2-yl-2-undecan-4-yl-1H-imidazol-3-ium?
The IUPAC name of 3-octadecan-2-yl-2-undecan-4-yl-1H-imidazol-3-ium (CID 91053515) is 3-octadecan-2-yl-2-undecan-4-yl-1H-imidazol-3-ium.
What is the SMILES notation for 3-octadecan-2-yl-2-undecan-4-yl-1H-imidazol-3-ium?
The canonical SMILES for 3-octadecan-2-yl-2-undecan-4-yl-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCC(C)[n+]1cc[nH]c1C(CCC)CCCCCCC.
What is the InChIKey of 3-octadecan-2-yl-2-undecan-4-yl-1H-imidazol-3-ium?
The InChIKey is CQSUACGSZAMSSE-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H62N2/c1-5-8-10-12-13-14-15-16-17-18-19-20-22-23-26-30(4)34-29-28-33-32(34)31(25-7-3)27-24-21-11-9-6-2/h28-31H,5-27H2,1-4H3/p+1.
What are the key properties of 3-octadecan-2-yl-2-undecan-4-yl-1H-imidazol-3-ium?
3-octadecan-2-yl-2-undecan-4-yl-1H-imidazol-3-ium has a molecular weight of 475.87 g/mol, XLogP of 10.98, 25 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadecan-2-yl-2-undecan-4-yl-1H-imidazol-3-ium is sourced from PubChem (CID 91053515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).