2-[(4S)-docosan-4-yl]-3-(3-phenylpropyl)-1H-imidazol-3-ium

C34H59N2+ — CID 90886685

IUPAC2-[(4S)-docosan-4-yl]-3-(3-phenylpropyl)-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCC[C@H](CCC)c1[nH]cc[n+]1CCCc1ccccc1
InChIInChI=1S/C34H58N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-33(24-4-2)34-35-29-31-36(34)30-23-27-32-25-20-19-21-26-32/h19-21,25-26,29,31,33H,3-18,22-24,27-28,30H2,1-2H3/p+1/t33-/m0/s1
InChIKeyLDYRGMNJOIYSIF-XIFFEERXSA-O
MW495.86 g/mol
LogP10.47
Rot. Bonds24

About 2-[(4S)-docosan-4-yl]-3-(3-phenylpropyl)-1H-imidazol-3-ium

2-[(4S)-docosan-4-yl]-3-(3-phenylpropyl)-1H-imidazol-3-ium (PubChem CID 90886685) has the molecular formula C34H59N2+ and a molecular weight of 495.86 g/mol. Its IUPAC name is 2-[(4S)-docosan-4-yl]-3-(3-phenylpropyl)-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-[(4S)-docosan-4-yl]-3-(3-phenylpropyl)-1H-imidazol-3-ium
PubChem CID90886685
Molecular FormulaC34H59N2+
Molecular Weight495.86 g/mol
Exact Mass495.47
IUPAC Name2-[(4S)-docosan-4-yl]-3-(3-phenylpropyl)-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCC[C@H](CCC)c1[nH]cc[n+]1CCCc1ccccc1
InChIInChI=1S/C34H58N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-33(24-4-2)34-35-29-31-36(34)30-23-27-32-25-20-19-21-26-32/h19-21,25-26,29,31,33H,3-18,22-24,27-28,30H2,1-2H3/p+1/t33-/m0/s1
InChIKeyLDYRGMNJOIYSIF-XIFFEERXSA-O
XLogP10.47
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.86
LogP ≤ 510.47
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-benzyl-2-[(14S)-octacosan-14-yl]-1H-imidazol-3-ium
CID 91489441
3-benzyl-2-tetratriacontan-17-yl-1H-imidazol-3-ium
CID 69405007
3-benzyl-2-[(8S)-pentacosan-8-yl]-1H-imidazol-3-ium
CID 91512997
3-benzyl-2-[(10S)-docosan-10-yl]-1H-imidazol-3-ium
CID 91029121
3-benzyl-2-[(12S)-triacontan-12-yl]-1H-imidazol-3-ium
CID 91125557
3-propyl-2-[(15S)-triacontan-15-yl]-1H-imidazol-3-ium
CID 91870907
2-[(10S)-pentacosan-10-yl]-3-propyl-1H-imidazol-3-ium
CID 69407077
2-[(9S)-pentacosan-9-yl]-3-propyl-1H-imidazol-3-ium
CID 91303595
3-propyl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium
CID 91240133
3-ethyl-2-[(8S)-henicosan-8-yl]-1H-imidazol-3-ium
CID 91092796
2-[(16S)-dotriacontan-16-yl]-3-ethyl-1H-imidazol-3-ium
CID 91870909
2-[(7S)-pentacosan-7-yl]-3-phenyl-1H-imidazol-3-ium
CID 91236468

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-docosan-4-yl]-3-(3-phenylpropyl)-1H-imidazol-3-ium?
The IUPAC name of 2-[(4S)-docosan-4-yl]-3-(3-phenylpropyl)-1H-imidazol-3-ium (CID 90886685) is 2-[(4S)-docosan-4-yl]-3-(3-phenylpropyl)-1H-imidazol-3-ium.
What is the SMILES notation for 2-[(4S)-docosan-4-yl]-3-(3-phenylpropyl)-1H-imidazol-3-ium?
The canonical SMILES for 2-[(4S)-docosan-4-yl]-3-(3-phenylpropyl)-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCCC[C@H](CCC)c1[nH]cc[n+]1CCCc1ccccc1.
What is the InChIKey of 2-[(4S)-docosan-4-yl]-3-(3-phenylpropyl)-1H-imidazol-3-ium?
The InChIKey is LDYRGMNJOIYSIF-XIFFEERXSA-O. The full InChI is InChI=1S/C34H58N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-33(24-4-2)34-35-29-31-36(34)30-23-27-32-25-20-19-21-26-32/h19-21,25-26,29,31,33H,3-18,22-24,27-28,30H2,1-2H3/p+1/t33-/m0/s1.
What are the key properties of 2-[(4S)-docosan-4-yl]-3-(3-phenylpropyl)-1H-imidazol-3-ium?
2-[(4S)-docosan-4-yl]-3-(3-phenylpropyl)-1H-imidazol-3-ium has a molecular weight of 495.86 g/mol, XLogP of 10.47, 24 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-docosan-4-yl]-3-(3-phenylpropyl)-1H-imidazol-3-ium is sourced from PubChem (CID 90886685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).