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

C29H57N2+ — CID 91011613

IUPAC3-pentadecan-2-yl-2-undecan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCC(C)[n+]1cc[nH]c1C(C)CCCCCCCCC
InChIInChI=1S/C29H56N2/c1-5-7-9-11-13-14-15-16-18-20-22-24-28(4)31-26-25-30-29(31)27(3)23-21-19-17-12-10-8-6-2/h25-28H,5-24H2,1-4H3/p+1
InChIKeyRDQDQIAJYIZGAR-UHFFFAOYSA-O
MW433.79 g/mol
LogP9.81
Rot. Bonds22

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

3-pentadecan-2-yl-2-undecan-2-yl-1H-imidazol-3-ium (PubChem CID 91011613) has the molecular formula C29H57N2+ and a molecular weight of 433.79 g/mol. Its IUPAC name is 3-pentadecan-2-yl-2-undecan-2-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-pentadecan-2-yl-2-undecan-2-yl-1H-imidazol-3-ium
PubChem CID91011613
Molecular FormulaC29H57N2+
Molecular Weight433.79 g/mol
Exact Mass433.45
IUPAC Name3-pentadecan-2-yl-2-undecan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCC(C)[n+]1cc[nH]c1C(C)CCCCCCCCC
InChIInChI=1S/C29H56N2/c1-5-7-9-11-13-14-15-16-18-20-22-24-28(4)31-26-25-30-29(31)27(3)23-21-19-17-12-10-8-6-2/h25-28H,5-24H2,1-4H3/p+1
InChIKeyRDQDQIAJYIZGAR-UHFFFAOYSA-O
XLogP9.81
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.79
LogP ≤ 59.81
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-undecan-2-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-tetradecan-2-yl-1H-imidazol-3-ium
CID 90926845
3-pentadecan-2-yl-2-tridecan-2-yl-1H-imidazol-3-ium
CID 69409843
2-dodecan-2-yl-3-heptadecan-2-yl-1H-imidazol-3-ium
CID 69406006
3-heptadecan-2-yl-2-hexadecan-2-yl-1H-imidazol-3-ium
CID 69408352
2,3-di(nonadecan-2-yl)-1H-imidazol-3-ium
CID 69408484
3-nonadecan-2-yl-2-octadecan-2-yl-1H-imidazol-3-ium
CID 69410184
3-nonadecan-2-yl-2-tridecan-2-yl-1H-imidazol-3-ium
CID 69408933
2-octadecan-2-yl-3-pentadecan-2-yl-1H-imidazol-3-ium
CID 91137788
2-heptan-2-yl-3-tetradecan-2-yl-1H-imidazol-3-ium
CID 69408334
3-dodecan-2-yl-2-tricosan-11-yl-1H-imidazol-3-ium
CID 69404319
3-heptan-2-yl-2-pentacosan-10-yl-1H-imidazol-3-ium
CID 91288650
3-pentadecan-2-yl-2-pentadecan-6-yl-1H-imidazol-3-ium
CID 91005121

Frequently Asked Questions

What is the IUPAC name of 3-pentadecan-2-yl-2-undecan-2-yl-1H-imidazol-3-ium?
The IUPAC name of 3-pentadecan-2-yl-2-undecan-2-yl-1H-imidazol-3-ium (CID 91011613) is 3-pentadecan-2-yl-2-undecan-2-yl-1H-imidazol-3-ium.
What is the SMILES notation for 3-pentadecan-2-yl-2-undecan-2-yl-1H-imidazol-3-ium?
The canonical SMILES for 3-pentadecan-2-yl-2-undecan-2-yl-1H-imidazol-3-ium is CCCCCCCCCCCCCC(C)[n+]1cc[nH]c1C(C)CCCCCCCCC.
What is the InChIKey of 3-pentadecan-2-yl-2-undecan-2-yl-1H-imidazol-3-ium?
The InChIKey is RDQDQIAJYIZGAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H56N2/c1-5-7-9-11-13-14-15-16-18-20-22-24-28(4)31-26-25-30-29(31)27(3)23-21-19-17-12-10-8-6-2/h25-28H,5-24H2,1-4H3/p+1.
What are the key properties of 3-pentadecan-2-yl-2-undecan-2-yl-1H-imidazol-3-ium?
3-pentadecan-2-yl-2-undecan-2-yl-1H-imidazol-3-ium has a molecular weight of 433.79 g/mol, XLogP of 9.81, 22 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-undecan-2-yl-1H-imidazol-3-ium is sourced from PubChem (CID 91011613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).