2-pentadecan-8-yl-3-tridecan-2-yl-1H-imidazol-3-ium

C31H61N2+ — CID 91308371

IUPAC2-pentadecan-8-yl-3-tridecan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCC(C)[n+]1cc[nH]c1C(CCCCCCC)CCCCCCC
InChIInChI=1S/C31H60N2/c1-5-8-11-14-15-16-17-20-21-24-29(4)33-28-27-32-31(33)30(25-22-18-12-9-6-2)26-23-19-13-10-7-3/h27-30H,5-26H2,1-4H3/p+1
InChIKeyURNAVWCKOYCZOI-UHFFFAOYSA-O
MW461.84 g/mol
LogP10.59
Rot. Bonds24

About 2-pentadecan-8-yl-3-tridecan-2-yl-1H-imidazol-3-ium

2-pentadecan-8-yl-3-tridecan-2-yl-1H-imidazol-3-ium (PubChem CID 91308371) has the molecular formula C31H61N2+ and a molecular weight of 461.84 g/mol. Its IUPAC name is 2-pentadecan-8-yl-3-tridecan-2-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-pentadecan-8-yl-3-tridecan-2-yl-1H-imidazol-3-ium
PubChem CID91308371
Molecular FormulaC31H61N2+
Molecular Weight461.84 g/mol
Exact Mass461.48
IUPAC Name2-pentadecan-8-yl-3-tridecan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCC(C)[n+]1cc[nH]c1C(CCCCCCC)CCCCCCC
InChIInChI=1S/C31H60N2/c1-5-8-11-14-15-16-17-20-21-24-29(4)33-28-27-32-31(33)30(25-22-18-12-9-6-2)26-23-19-13-10-7-3/h27-30H,5-26H2,1-4H3/p+1
InChIKeyURNAVWCKOYCZOI-UHFFFAOYSA-O
XLogP10.59
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.84
LogP ≤ 510.59
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
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
3-dodecan-2-yl-2-heptacosan-8-yl-1H-imidazol-3-ium
CID 90752478

Frequently Asked Questions

What is the IUPAC name of 2-pentadecan-8-yl-3-tridecan-2-yl-1H-imidazol-3-ium?
The IUPAC name of 2-pentadecan-8-yl-3-tridecan-2-yl-1H-imidazol-3-ium (CID 91308371) is 2-pentadecan-8-yl-3-tridecan-2-yl-1H-imidazol-3-ium.
What is the SMILES notation for 2-pentadecan-8-yl-3-tridecan-2-yl-1H-imidazol-3-ium?
The canonical SMILES for 2-pentadecan-8-yl-3-tridecan-2-yl-1H-imidazol-3-ium is CCCCCCCCCCCC(C)[n+]1cc[nH]c1C(CCCCCCC)CCCCCCC.
What is the InChIKey of 2-pentadecan-8-yl-3-tridecan-2-yl-1H-imidazol-3-ium?
The InChIKey is URNAVWCKOYCZOI-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H60N2/c1-5-8-11-14-15-16-17-20-21-24-29(4)33-28-27-32-31(33)30(25-22-18-12-9-6-2)26-23-19-13-10-7-3/h27-30H,5-26H2,1-4H3/p+1.
What are the key properties of 2-pentadecan-8-yl-3-tridecan-2-yl-1H-imidazol-3-ium?
2-pentadecan-8-yl-3-tridecan-2-yl-1H-imidazol-3-ium has a molecular weight of 461.84 g/mol, XLogP of 10.59, 24 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentadecan-8-yl-3-tridecan-2-yl-1H-imidazol-3-ium is sourced from PubChem (CID 91308371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).