3-pentan-2-yl-2-tricosan-5-yl-1H-imidazol-3-ium

C31H61N2+ — CID 69405198

IUPAC3-pentan-2-yl-2-tricosan-5-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCC(CCCC)c1[nH]cc[n+]1C(C)CCC
InChIInChI=1S/C31H60N2/c1-5-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-30(25-9-6-2)31-32-27-28-33(31)29(4)24-7-3/h27-30H,5-26H2,1-4H3/p+1
InChIKeyPDMAYNKMUNYOPQ-UHFFFAOYSA-O
MW461.84 g/mol
LogP10.59
Rot. Bonds24

About 3-pentan-2-yl-2-tricosan-5-yl-1H-imidazol-3-ium

3-pentan-2-yl-2-tricosan-5-yl-1H-imidazol-3-ium (PubChem CID 69405198) has the molecular formula C31H61N2+ and a molecular weight of 461.84 g/mol. Its IUPAC name is 3-pentan-2-yl-2-tricosan-5-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-pentan-2-yl-2-tricosan-5-yl-1H-imidazol-3-ium
PubChem CID69405198
Molecular FormulaC31H61N2+
Molecular Weight461.84 g/mol
Exact Mass461.48
IUPAC Name3-pentan-2-yl-2-tricosan-5-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCC(CCCC)c1[nH]cc[n+]1C(C)CCC
InChIInChI=1S/C31H60N2/c1-5-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-30(25-9-6-2)31-32-27-28-33(31)29(4)24-7-3/h27-30H,5-26H2,1-4H3/p+1
InChIKeyPDMAYNKMUNYOPQ-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'}

Analyze 3-pentan-2-yl-2-tricosan-5-yl-1H-imidazol-3-ium with MolForge

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Related Compounds

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
2-hexadecan-5-yl-3-nonan-2-yl-1H-imidazol-3-ium
CID 69407992
2-docosan-5-yl-3-hexan-2-yl-1H-imidazol-3-ium
CID 91344722
2-henicosan-4-yl-3-pentadecan-2-yl-1H-imidazol-3-ium
CID 91092852
3-octadecan-2-yl-2-undecan-4-yl-1H-imidazol-3-ium
CID 91053515
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-dodecan-2-yl-2-icosan-7-yl-1H-imidazol-3-ium
CID 90803256
2-docosan-11-yl-3-tridecan-2-yl-1H-imidazol-3-ium
CID 91305611
3-heptadecan-2-yl-2-octacosan-12-yl-1H-imidazol-3-ium
CID 91103413

Frequently Asked Questions

What is the IUPAC name of 3-pentan-2-yl-2-tricosan-5-yl-1H-imidazol-3-ium?
The IUPAC name of 3-pentan-2-yl-2-tricosan-5-yl-1H-imidazol-3-ium (CID 69405198) is 3-pentan-2-yl-2-tricosan-5-yl-1H-imidazol-3-ium.
What is the SMILES notation for 3-pentan-2-yl-2-tricosan-5-yl-1H-imidazol-3-ium?
The canonical SMILES for 3-pentan-2-yl-2-tricosan-5-yl-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCCCC(CCCC)c1[nH]cc[n+]1C(C)CCC.
What is the InChIKey of 3-pentan-2-yl-2-tricosan-5-yl-1H-imidazol-3-ium?
The InChIKey is PDMAYNKMUNYOPQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H60N2/c1-5-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-30(25-9-6-2)31-32-27-28-33(31)29(4)24-7-3/h27-30H,5-26H2,1-4H3/p+1.
What are the key properties of 3-pentan-2-yl-2-tricosan-5-yl-1H-imidazol-3-ium?
3-pentan-2-yl-2-tricosan-5-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 3-pentan-2-yl-2-tricosan-5-yl-1H-imidazol-3-ium is sourced from PubChem (CID 69405198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).