2-decan-4-yl-3-heptadecan-2-yl-1H-imidazol-3-ium

C30H59N2+ — CID 69408838

IUPAC2-decan-4-yl-3-heptadecan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCC(C)[n+]1cc[nH]c1C(CCC)CCCCCC
InChIInChI=1S/C30H58N2/c1-5-8-10-12-13-14-15-16-17-18-19-20-21-24-28(4)32-27-26-31-30(32)29(23-7-3)25-22-11-9-6-2/h26-29H,5-25H2,1-4H3/p+1
InChIKeyBZBGUNQCGLLUSV-UHFFFAOYSA-O
MW447.82 g/mol
LogP10.20
Rot. Bonds23

About 2-decan-4-yl-3-heptadecan-2-yl-1H-imidazol-3-ium

2-decan-4-yl-3-heptadecan-2-yl-1H-imidazol-3-ium (PubChem CID 69408838) has the molecular formula C30H59N2+ and a molecular weight of 447.82 g/mol. Its IUPAC name is 2-decan-4-yl-3-heptadecan-2-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-decan-4-yl-3-heptadecan-2-yl-1H-imidazol-3-ium
PubChem CID69408838
Molecular FormulaC30H59N2+
Molecular Weight447.82 g/mol
Exact Mass447.47
IUPAC Name2-decan-4-yl-3-heptadecan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCC(C)[n+]1cc[nH]c1C(CCC)CCCCCC
InChIInChI=1S/C30H58N2/c1-5-8-10-12-13-14-15-16-17-18-19-20-21-24-28(4)32-27-26-31-30(32)29(23-7-3)25-22-11-9-6-2/h26-29H,5-25H2,1-4H3/p+1
InChIKeyBZBGUNQCGLLUSV-UHFFFAOYSA-O
XLogP10.20
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.82
LogP ≤ 510.20
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 2-decan-4-yl-3-heptadecan-2-yl-1H-imidazol-3-ium with MolForge

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Related Compounds

3-octadecan-2-yl-2-undecan-4-yl-1H-imidazol-3-ium
CID 91053515
2-henicosan-4-yl-3-pentadecan-2-yl-1H-imidazol-3-ium
CID 91092852
3-hexadecan-2-yl-2-icosan-4-yl-1H-imidazol-3-ium
CID 90854114
3-dodecan-2-yl-2-triacontan-15-yl-1H-imidazol-3-ium
CID 91374982
2-icosan-8-yl-3-nonan-2-yl-1H-imidazol-3-ium
CID 90761954
2-icosan-8-yl-3-undecan-2-yl-1H-imidazol-3-ium
CID 90875198
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 2-decan-4-yl-3-heptadecan-2-yl-1H-imidazol-3-ium?
The IUPAC name of 2-decan-4-yl-3-heptadecan-2-yl-1H-imidazol-3-ium (CID 69408838) is 2-decan-4-yl-3-heptadecan-2-yl-1H-imidazol-3-ium.
What is the SMILES notation for 2-decan-4-yl-3-heptadecan-2-yl-1H-imidazol-3-ium?
The canonical SMILES for 2-decan-4-yl-3-heptadecan-2-yl-1H-imidazol-3-ium is CCCCCCCCCCCCCCCC(C)[n+]1cc[nH]c1C(CCC)CCCCCC.
What is the InChIKey of 2-decan-4-yl-3-heptadecan-2-yl-1H-imidazol-3-ium?
The InChIKey is BZBGUNQCGLLUSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H58N2/c1-5-8-10-12-13-14-15-16-17-18-19-20-21-24-28(4)32-27-26-31-30(32)29(23-7-3)25-22-11-9-6-2/h26-29H,5-25H2,1-4H3/p+1.
What are the key properties of 2-decan-4-yl-3-heptadecan-2-yl-1H-imidazol-3-ium?
2-decan-4-yl-3-heptadecan-2-yl-1H-imidazol-3-ium has a molecular weight of 447.82 g/mol, XLogP of 10.20, 23 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decan-4-yl-3-heptadecan-2-yl-1H-imidazol-3-ium is sourced from PubChem (CID 69408838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).