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

C21H41N2+ — CID 90966919

IUPAC2-pentadecan-8-yl-3-propan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCC(CCCCCCC)c1[nH]cc[n+]1C(C)C
InChIInChI=1S/C21H40N2/c1-5-7-9-11-13-15-20(16-14-12-10-8-6-2)21-22-17-18-23(21)19(3)4/h17-20H,5-16H2,1-4H3/p+1
InChIKeyJONSZPHEVFYAPY-UHFFFAOYSA-O
MW321.57 g/mol
LogP6.69
Rot. Bonds14

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

2-pentadecan-8-yl-3-propan-2-yl-1H-imidazol-3-ium (PubChem CID 90966919) has the molecular formula C21H41N2+ and a molecular weight of 321.57 g/mol. Its IUPAC name is 2-pentadecan-8-yl-3-propan-2-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-pentadecan-8-yl-3-propan-2-yl-1H-imidazol-3-ium
PubChem CID90966919
Molecular FormulaC21H41N2+
Molecular Weight321.57 g/mol
Exact Mass321.33
IUPAC Name2-pentadecan-8-yl-3-propan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCC(CCCCCCC)c1[nH]cc[n+]1C(C)C
InChIInChI=1S/C21H40N2/c1-5-7-9-11-13-15-20(16-14-12-10-8-6-2)21-22-17-18-23(21)19(3)4/h17-20H,5-16H2,1-4H3/p+1
InChIKeyJONSZPHEVFYAPY-UHFFFAOYSA-O
XLogP6.69
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.57
LogP ≤ 56.69
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-[(6S)-nonadecan-6-yl]-3-propan-2-yl-1H-imidazol-3-ium
CID 90857825
2-[(7S)-octadecan-7-yl]-3-propan-2-yl-1H-imidazol-3-ium
CID 90853207
3-propan-2-yl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium
CID 90832823
2-[(10S)-octacosan-10-yl]-3-propan-2-yl-1H-imidazol-3-ium
CID 91469417
2-[(4S)-octadecan-4-yl]-3-propan-2-yl-1H-imidazol-3-ium
CID 91593555
2-pentacosan-9-yl-3-pentan-2-yl-1H-imidazol-3-ium
CID 69408231
2-heptacosan-11-yl-3-pentan-2-yl-1H-imidazol-3-ium
CID 90748200
3-pentan-2-yl-2-tricosan-5-yl-1H-imidazol-3-ium
CID 69405198
3-dodecan-2-yl-2-triacontan-15-yl-1H-imidazol-3-ium
CID 91374982
2-nonacosan-15-yl-3-nonadecan-2-yl-1H-imidazol-3-ium
CID 90843116
2-tetracosan-9-yl-3-undecan-2-yl-1H-imidazol-3-ium
CID 69407923
2-icosan-8-yl-3-undecan-2-yl-1H-imidazol-3-ium
CID 90875198

Frequently Asked Questions

What is the IUPAC name of 2-pentadecan-8-yl-3-propan-2-yl-1H-imidazol-3-ium?
The IUPAC name of 2-pentadecan-8-yl-3-propan-2-yl-1H-imidazol-3-ium (CID 90966919) is 2-pentadecan-8-yl-3-propan-2-yl-1H-imidazol-3-ium.
What is the SMILES notation for 2-pentadecan-8-yl-3-propan-2-yl-1H-imidazol-3-ium?
The canonical SMILES for 2-pentadecan-8-yl-3-propan-2-yl-1H-imidazol-3-ium is CCCCCCCC(CCCCCCC)c1[nH]cc[n+]1C(C)C.
What is the InChIKey of 2-pentadecan-8-yl-3-propan-2-yl-1H-imidazol-3-ium?
The InChIKey is JONSZPHEVFYAPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H40N2/c1-5-7-9-11-13-15-20(16-14-12-10-8-6-2)21-22-17-18-23(21)19(3)4/h17-20H,5-16H2,1-4H3/p+1.
What are the key properties of 2-pentadecan-8-yl-3-propan-2-yl-1H-imidazol-3-ium?
2-pentadecan-8-yl-3-propan-2-yl-1H-imidazol-3-ium has a molecular weight of 321.57 g/mol, XLogP of 6.69, 14 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-propan-2-yl-1H-imidazol-3-ium is sourced from PubChem (CID 90966919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).