2-(13-methyltetradecyl)-3-tetradecan-2-yl-1H-imidazol-3-ium

C32H63N2+ — CID 69386786

IUPAC2-(13-methyltetradecyl)-3-tetradecan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCC(C)[n+]1cc[nH]c1CCCCCCCCCCCCC(C)C
InChIInChI=1S/C32H62N2/c1-5-6-7-8-9-10-14-17-20-23-26-31(4)34-29-28-33-32(34)27-24-21-18-15-12-11-13-16-19-22-25-30(2)3/h28-31H,5-27H2,1-4H3/p+1
InChIKeyUALDVFKFHATBNK-UHFFFAOYSA-O
MW475.87 g/mol
LogP10.66
Rot. Bonds25

About 2-(13-methyltetradecyl)-3-tetradecan-2-yl-1H-imidazol-3-ium

2-(13-methyltetradecyl)-3-tetradecan-2-yl-1H-imidazol-3-ium (PubChem CID 69386786) has the molecular formula C32H63N2+ and a molecular weight of 475.87 g/mol. Its IUPAC name is 2-(13-methyltetradecyl)-3-tetradecan-2-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-(13-methyltetradecyl)-3-tetradecan-2-yl-1H-imidazol-3-ium
PubChem CID69386786
Molecular FormulaC32H63N2+
Molecular Weight475.87 g/mol
Exact Mass475.50
IUPAC Name2-(13-methyltetradecyl)-3-tetradecan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCC(C)[n+]1cc[nH]c1CCCCCCCCCCCCC(C)C
InChIInChI=1S/C32H62N2/c1-5-6-7-8-9-10-14-17-20-23-26-31(4)34-29-28-33-32(34)27-24-21-18-15-12-11-13-16-19-22-25-30(2)3/h28-31H,5-27H2,1-4H3/p+1
InChIKeyUALDVFKFHATBNK-UHFFFAOYSA-O
XLogP10.66
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.87
LogP ≤ 510.66
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

2-(8-methylnonyl)-3-octadecan-2-yl-1H-imidazol-3-ium
CID 68898976
2-(9-methyldecyl)-3-propan-2-yl-1H-imidazol-3-ium
CID 69391884
2-hexyl-3-pentan-2-yl-1H-imidazol-3-ium hexafluorophosphate
CID 175851643
2-(8-methylnonyl)-3-pentadecyl-1H-imidazol-3-ium
CID 69388464
2-(10-methylundecyl)-3-nonadecyl-1H-imidazol-3-ium
CID 69390559
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-nonacosan-15-yl-3-nonadecan-2-yl-1H-imidazol-3-ium
CID 90843116
2-tetracosan-9-yl-3-undecan-2-yl-1H-imidazol-3-ium
CID 69407923
2-heptacosan-14-yl-3-heptan-2-yl-1H-imidazol-3-ium
CID 90757914

Frequently Asked Questions

What is the IUPAC name of 2-(13-methyltetradecyl)-3-tetradecan-2-yl-1H-imidazol-3-ium?
The IUPAC name of 2-(13-methyltetradecyl)-3-tetradecan-2-yl-1H-imidazol-3-ium (CID 69386786) is 2-(13-methyltetradecyl)-3-tetradecan-2-yl-1H-imidazol-3-ium.
What is the SMILES notation for 2-(13-methyltetradecyl)-3-tetradecan-2-yl-1H-imidazol-3-ium?
The canonical SMILES for 2-(13-methyltetradecyl)-3-tetradecan-2-yl-1H-imidazol-3-ium is CCCCCCCCCCCCC(C)[n+]1cc[nH]c1CCCCCCCCCCCCC(C)C.
What is the InChIKey of 2-(13-methyltetradecyl)-3-tetradecan-2-yl-1H-imidazol-3-ium?
The InChIKey is UALDVFKFHATBNK-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H62N2/c1-5-6-7-8-9-10-14-17-20-23-26-31(4)34-29-28-33-32(34)27-24-21-18-15-12-11-13-16-19-22-25-30(2)3/h28-31H,5-27H2,1-4H3/p+1.
What are the key properties of 2-(13-methyltetradecyl)-3-tetradecan-2-yl-1H-imidazol-3-ium?
2-(13-methyltetradecyl)-3-tetradecan-2-yl-1H-imidazol-3-ium has a molecular weight of 475.87 g/mol, XLogP of 10.66, 25 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(13-methyltetradecyl)-3-tetradecan-2-yl-1H-imidazol-3-ium is sourced from PubChem (CID 69386786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).