3-methyl-2-[(9S)-nonadecan-9-yl]-1H-imidazol-3-ium

C23H45N2+ — CID 69408959

IUPAC3-methyl-2-[(9S)-nonadecan-9-yl]-1H-imidazol-3-ium
SMILESCCCCCCCCCC[C@H](CCCCCCCC)c1[nH]cc[n+]1C
InChIInChI=1S/C23H44N2/c1-4-6-8-10-12-13-15-17-19-22(23-24-20-21-25(23)3)18-16-14-11-9-7-5-2/h20-22H,4-19H2,1-3H3/p+1/t22-/m0/s1
InChIKeyZLGPXKGGBJGPLQ-QFIPXVFZSA-O
MW349.63 g/mol
LogP7.20
Rot. Bonds17

About 3-methyl-2-[(9S)-nonadecan-9-yl]-1H-imidazol-3-ium

3-methyl-2-[(9S)-nonadecan-9-yl]-1H-imidazol-3-ium (PubChem CID 69408959) has the molecular formula C23H45N2+ and a molecular weight of 349.63 g/mol. Its IUPAC name is 3-methyl-2-[(9S)-nonadecan-9-yl]-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-methyl-2-[(9S)-nonadecan-9-yl]-1H-imidazol-3-ium
PubChem CID69408959
Molecular FormulaC23H45N2+
Molecular Weight349.63 g/mol
Exact Mass349.36
IUPAC Name3-methyl-2-[(9S)-nonadecan-9-yl]-1H-imidazol-3-ium
SMILESCCCCCCCCCC[C@H](CCCCCCCC)c1[nH]cc[n+]1C
InChIInChI=1S/C23H44N2/c1-4-6-8-10-12-13-15-17-19-22(23-24-20-21-25(23)3)18-16-14-11-9-7-5-2/h20-22H,4-19H2,1-3H3/p+1/t22-/m0/s1
InChIKeyZLGPXKGGBJGPLQ-QFIPXVFZSA-O
XLogP7.20
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.63
LogP ≤ 57.20
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'}

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Related Compounds

3-methyl-2-[(12S)-nonacosan-12-yl]-1H-imidazol-3-ium
CID 91073906
3-methyl-2-[(8S)-pentacosan-8-yl]-1H-imidazol-3-ium
CID 91596741
2-[(10S)-octacosan-10-yl]-3-propan-2-yl-1H-imidazol-3-ium
CID 91469417
2-[(6S)-nonadecan-6-yl]-3-propan-2-yl-1H-imidazol-3-ium
CID 90857825
2-[(7S)-octadecan-7-yl]-3-propan-2-yl-1H-imidazol-3-ium
CID 90853207
3-propan-2-yl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium
CID 90832823
2-[(16S)-dotriacontan-16-yl]-3-ethyl-1H-imidazol-3-ium
CID 91870909
2-pentadecan-8-yl-3-propan-2-yl-1H-imidazol-3-ium
CID 90966919
3-ethyl-2-[(8S)-henicosan-8-yl]-1H-imidazol-3-ium
CID 91092796
2-heptacosan-14-yl-3-heptan-2-yl-1H-imidazol-3-ium
CID 90757914
2-hexacosan-11-yl-3-undecan-2-yl-1H-imidazol-3-ium
CID 90948368
3-propyl-2-[(15S)-triacontan-15-yl]-1H-imidazol-3-ium
CID 91870907

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(9S)-nonadecan-9-yl]-1H-imidazol-3-ium?
The IUPAC name of 3-methyl-2-[(9S)-nonadecan-9-yl]-1H-imidazol-3-ium (CID 69408959) is 3-methyl-2-[(9S)-nonadecan-9-yl]-1H-imidazol-3-ium.
What is the SMILES notation for 3-methyl-2-[(9S)-nonadecan-9-yl]-1H-imidazol-3-ium?
The canonical SMILES for 3-methyl-2-[(9S)-nonadecan-9-yl]-1H-imidazol-3-ium is CCCCCCCCCC[C@H](CCCCCCCC)c1[nH]cc[n+]1C.
What is the InChIKey of 3-methyl-2-[(9S)-nonadecan-9-yl]-1H-imidazol-3-ium?
The InChIKey is ZLGPXKGGBJGPLQ-QFIPXVFZSA-O. The full InChI is InChI=1S/C23H44N2/c1-4-6-8-10-12-13-15-17-19-22(23-24-20-21-25(23)3)18-16-14-11-9-7-5-2/h20-22H,4-19H2,1-3H3/p+1/t22-/m0/s1.
What are the key properties of 3-methyl-2-[(9S)-nonadecan-9-yl]-1H-imidazol-3-ium?
3-methyl-2-[(9S)-nonadecan-9-yl]-1H-imidazol-3-ium has a molecular weight of 349.63 g/mol, XLogP of 7.20, 17 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(9S)-nonadecan-9-yl]-1H-imidazol-3-ium is sourced from PubChem (CID 69408959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).