3-pentadecan-2-yl-2-pentadecan-6-yl-1H-imidazol-3-ium

C33H65N2+ — CID 91005121

IUPAC3-pentadecan-2-yl-2-pentadecan-6-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCC(C)[n+]1cc[nH]c1C(CCCCC)CCCCCCCCC
InChIInChI=1S/C33H64N2/c1-5-8-11-13-15-16-17-18-20-21-24-26-31(4)35-30-29-34-33(35)32(27-23-10-7-3)28-25-22-19-14-12-9-6-2/h29-32H,5-28H2,1-4H3/p+1
InChIKeyDVDHITSPKDBUJP-UHFFFAOYSA-O
MW489.90 g/mol
LogP11.37
Rot. Bonds26

About 3-pentadecan-2-yl-2-pentadecan-6-yl-1H-imidazol-3-ium

3-pentadecan-2-yl-2-pentadecan-6-yl-1H-imidazol-3-ium (PubChem CID 91005121) has the molecular formula C33H65N2+ and a molecular weight of 489.90 g/mol. Its IUPAC name is 3-pentadecan-2-yl-2-pentadecan-6-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-pentadecan-2-yl-2-pentadecan-6-yl-1H-imidazol-3-ium
PubChem CID91005121
Molecular FormulaC33H65N2+
Molecular Weight489.90 g/mol
Exact Mass489.51
IUPAC Name3-pentadecan-2-yl-2-pentadecan-6-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCC(C)[n+]1cc[nH]c1C(CCCCC)CCCCCCCCC
InChIInChI=1S/C33H64N2/c1-5-8-11-13-15-16-17-18-20-21-24-26-31(4)35-30-29-34-33(35)32(27-23-10-7-3)28-25-22-19-14-12-9-6-2/h29-32H,5-28H2,1-4H3/p+1
InChIKeyDVDHITSPKDBUJP-UHFFFAOYSA-O
XLogP11.37
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.90
LogP ≤ 511.37
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-pentadecan-2-yl-2-pentadecan-6-yl-1H-imidazol-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 3-pentadecan-2-yl-2-pentadecan-6-yl-1H-imidazol-3-ium?
The IUPAC name of 3-pentadecan-2-yl-2-pentadecan-6-yl-1H-imidazol-3-ium (CID 91005121) is 3-pentadecan-2-yl-2-pentadecan-6-yl-1H-imidazol-3-ium.
What is the SMILES notation for 3-pentadecan-2-yl-2-pentadecan-6-yl-1H-imidazol-3-ium?
The canonical SMILES for 3-pentadecan-2-yl-2-pentadecan-6-yl-1H-imidazol-3-ium is CCCCCCCCCCCCCC(C)[n+]1cc[nH]c1C(CCCCC)CCCCCCCCC.
What is the InChIKey of 3-pentadecan-2-yl-2-pentadecan-6-yl-1H-imidazol-3-ium?
The InChIKey is DVDHITSPKDBUJP-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H64N2/c1-5-8-11-13-15-16-17-18-20-21-24-26-31(4)35-30-29-34-33(35)32(27-23-10-7-3)28-25-22-19-14-12-9-6-2/h29-32H,5-28H2,1-4H3/p+1.
What are the key properties of 3-pentadecan-2-yl-2-pentadecan-6-yl-1H-imidazol-3-ium?
3-pentadecan-2-yl-2-pentadecan-6-yl-1H-imidazol-3-ium has a molecular weight of 489.90 g/mol, XLogP of 11.37, 26 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentadecan-2-yl-2-pentadecan-6-yl-1H-imidazol-3-ium is sourced from PubChem (CID 91005121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).