3-decan-2-yl-2-tetradecan-2-yl-1H-imidazol-3-ium

C27H53N2+ — CID 90926845

IUPAC3-decan-2-yl-2-tetradecan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCC(C)c1[nH]cc[n+]1C(C)CCCCCCCC
InChIInChI=1S/C27H52N2/c1-5-7-9-11-13-14-15-16-17-19-21-25(3)27-28-23-24-29(27)26(4)22-20-18-12-10-8-6-2/h23-26H,5-22H2,1-4H3/p+1
InChIKeyJHVOXYFDFWXCRP-UHFFFAOYSA-O
MW405.74 g/mol
LogP9.03
Rot. Bonds20

About 3-decan-2-yl-2-tetradecan-2-yl-1H-imidazol-3-ium

3-decan-2-yl-2-tetradecan-2-yl-1H-imidazol-3-ium (PubChem CID 90926845) has the molecular formula C27H53N2+ and a molecular weight of 405.74 g/mol. Its IUPAC name is 3-decan-2-yl-2-tetradecan-2-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-decan-2-yl-2-tetradecan-2-yl-1H-imidazol-3-ium
PubChem CID90926845
Molecular FormulaC27H53N2+
Molecular Weight405.74 g/mol
Exact Mass405.42
IUPAC Name3-decan-2-yl-2-tetradecan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCC(C)c1[nH]cc[n+]1C(C)CCCCCCCC
InChIInChI=1S/C27H52N2/c1-5-7-9-11-13-14-15-16-17-19-21-25(3)27-28-23-24-29(27)26(4)22-20-18-12-10-8-6-2/h23-26H,5-22H2,1-4H3/p+1
InChIKeyJHVOXYFDFWXCRP-UHFFFAOYSA-O
XLogP9.03
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.74
LogP ≤ 59.03
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'}

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Related Compounds

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-pentadecan-2-yl-2-undecan-2-yl-1H-imidazol-3-ium
CID 91011613
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-decan-2-yl-2-tetradecan-2-yl-1H-imidazol-3-ium?
The IUPAC name of 3-decan-2-yl-2-tetradecan-2-yl-1H-imidazol-3-ium (CID 90926845) is 3-decan-2-yl-2-tetradecan-2-yl-1H-imidazol-3-ium.
What is the SMILES notation for 3-decan-2-yl-2-tetradecan-2-yl-1H-imidazol-3-ium?
The canonical SMILES for 3-decan-2-yl-2-tetradecan-2-yl-1H-imidazol-3-ium is CCCCCCCCCCCCC(C)c1[nH]cc[n+]1C(C)CCCCCCCC.
What is the InChIKey of 3-decan-2-yl-2-tetradecan-2-yl-1H-imidazol-3-ium?
The InChIKey is JHVOXYFDFWXCRP-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H52N2/c1-5-7-9-11-13-14-15-16-17-19-21-25(3)27-28-23-24-29(27)26(4)22-20-18-12-10-8-6-2/h23-26H,5-22H2,1-4H3/p+1.
What are the key properties of 3-decan-2-yl-2-tetradecan-2-yl-1H-imidazol-3-ium?
3-decan-2-yl-2-tetradecan-2-yl-1H-imidazol-3-ium has a molecular weight of 405.74 g/mol, XLogP of 9.03, 20 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decan-2-yl-2-tetradecan-2-yl-1H-imidazol-3-ium is sourced from PubChem (CID 90926845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).