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

C39H77N2+ — CID 69406769

IUPAC3-octadecan-2-yl-2-octadecan-3-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCC(C)[n+]1cc[nH]c1C(CC)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H76N2/c1-5-8-10-12-14-16-18-20-22-23-25-27-29-31-33-37(4)41-36-35-40-39(41)38(7-3)34-32-30-28-26-24-21-19-17-15-13-11-9-6-2/h35-38H,5-34H2,1-4H3/p+1
InChIKeyBYBUWQQXJCYSCE-UHFFFAOYSA-O
MW574.06 g/mol
LogP13.71
Rot. Bonds32

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

3-octadecan-2-yl-2-octadecan-3-yl-1H-imidazol-3-ium (PubChem CID 69406769) has the molecular formula C39H77N2+ and a molecular weight of 574.06 g/mol. Its IUPAC name is 3-octadecan-2-yl-2-octadecan-3-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-octadecan-2-yl-2-octadecan-3-yl-1H-imidazol-3-ium
PubChem CID69406769
Molecular FormulaC39H77N2+
Molecular Weight574.06 g/mol
Exact Mass573.61
IUPAC Name3-octadecan-2-yl-2-octadecan-3-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCC(C)[n+]1cc[nH]c1C(CC)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H76N2/c1-5-8-10-12-14-16-18-20-22-23-25-27-29-31-33-37(4)41-36-35-40-39(41)38(7-3)34-32-30-28-26-24-21-19-17-15-13-11-9-6-2/h35-38H,5-34H2,1-4H3/p+1
InChIKeyBYBUWQQXJCYSCE-UHFFFAOYSA-O
XLogP13.71
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.06
LogP ≤ 513.71
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-octadecan-2-yl-2-octadecan-3-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

2-dodecan-3-yl-3-nonadecan-2-yl-1H-imidazol-3-ium
CID 90691929
2-docosan-3-yl-3-nonan-2-yl-1H-imidazol-3-ium
CID 90894812
2-heptan-3-yl-3-nonadecan-2-yl-1H-imidazol-3-ium
CID 91164300
2-hexadecan-3-yl-3-hexan-2-yl-1H-imidazol-3-ium
CID 90846522
2-hexadecan-3-yl-3-pentan-2-yl-1H-imidazol-3-ium
CID 91471968
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-dodecan-2-yl-2-triacontan-15-yl-1H-imidazol-3-ium
CID 91374982
2-icosan-8-yl-3-undecan-2-yl-1H-imidazol-3-ium
CID 90875198

Frequently Asked Questions

What is the IUPAC name of 3-octadecan-2-yl-2-octadecan-3-yl-1H-imidazol-3-ium?
The IUPAC name of 3-octadecan-2-yl-2-octadecan-3-yl-1H-imidazol-3-ium (CID 69406769) is 3-octadecan-2-yl-2-octadecan-3-yl-1H-imidazol-3-ium.
What is the SMILES notation for 3-octadecan-2-yl-2-octadecan-3-yl-1H-imidazol-3-ium?
The canonical SMILES for 3-octadecan-2-yl-2-octadecan-3-yl-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCC(C)[n+]1cc[nH]c1C(CC)CCCCCCCCCCCCCCC.
What is the InChIKey of 3-octadecan-2-yl-2-octadecan-3-yl-1H-imidazol-3-ium?
The InChIKey is BYBUWQQXJCYSCE-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H76N2/c1-5-8-10-12-14-16-18-20-22-23-25-27-29-31-33-37(4)41-36-35-40-39(41)38(7-3)34-32-30-28-26-24-21-19-17-15-13-11-9-6-2/h35-38H,5-34H2,1-4H3/p+1.
What are the key properties of 3-octadecan-2-yl-2-octadecan-3-yl-1H-imidazol-3-ium?
3-octadecan-2-yl-2-octadecan-3-yl-1H-imidazol-3-ium has a molecular weight of 574.06 g/mol, XLogP of 13.71, 32 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-octadecan-3-yl-1H-imidazol-3-ium is sourced from PubChem (CID 69406769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).