3-methyl-2-[(8S)-pentacosan-8-yl]-1H-imidazol-3-ium

C29H57N2+ — CID 91596741

IUPAC3-methyl-2-[(8S)-pentacosan-8-yl]-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCC[C@H](CCCCCCC)c1[nH]cc[n+]1C
InChIInChI=1S/C29H56N2/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-21-23-25-28(24-22-20-9-7-5-2)29-30-26-27-31(29)3/h26-28H,4-25H2,1-3H3/p+1/t28-/m0/s1
InChIKeyFVEHBMZZZNJBMT-NDEPHWFRSA-O
MW433.79 g/mol
LogP9.54
Rot. Bonds23

About 3-methyl-2-[(8S)-pentacosan-8-yl]-1H-imidazol-3-ium

3-methyl-2-[(8S)-pentacosan-8-yl]-1H-imidazol-3-ium (PubChem CID 91596741) has the molecular formula C29H57N2+ and a molecular weight of 433.79 g/mol. Its IUPAC name is 3-methyl-2-[(8S)-pentacosan-8-yl]-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-methyl-2-[(8S)-pentacosan-8-yl]-1H-imidazol-3-ium
PubChem CID91596741
Molecular FormulaC29H57N2+
Molecular Weight433.79 g/mol
Exact Mass433.45
IUPAC Name3-methyl-2-[(8S)-pentacosan-8-yl]-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCC[C@H](CCCCCCC)c1[nH]cc[n+]1C
InChIInChI=1S/C29H56N2/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-21-23-25-28(24-22-20-9-7-5-2)29-30-26-27-31(29)3/h26-28H,4-25H2,1-3H3/p+1/t28-/m0/s1
InChIKeyFVEHBMZZZNJBMT-NDEPHWFRSA-O
XLogP9.54
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.79
LogP ≤ 59.54
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-[(9S)-nonadecan-9-yl]-1H-imidazol-3-ium
CID 69408959
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-[(10S)-octacosan-10-yl]-3-propan-2-yl-1H-imidazol-3-ium
CID 91469417
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-hexacosan-11-yl-3-undecan-2-yl-1H-imidazol-3-ium
CID 90948368

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(8S)-pentacosan-8-yl]-1H-imidazol-3-ium?
The IUPAC name of 3-methyl-2-[(8S)-pentacosan-8-yl]-1H-imidazol-3-ium (CID 91596741) is 3-methyl-2-[(8S)-pentacosan-8-yl]-1H-imidazol-3-ium.
What is the SMILES notation for 3-methyl-2-[(8S)-pentacosan-8-yl]-1H-imidazol-3-ium?
The canonical SMILES for 3-methyl-2-[(8S)-pentacosan-8-yl]-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCC[C@H](CCCCCCC)c1[nH]cc[n+]1C.
What is the InChIKey of 3-methyl-2-[(8S)-pentacosan-8-yl]-1H-imidazol-3-ium?
The InChIKey is FVEHBMZZZNJBMT-NDEPHWFRSA-O. The full InChI is InChI=1S/C29H56N2/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-21-23-25-28(24-22-20-9-7-5-2)29-30-26-27-31(29)3/h26-28H,4-25H2,1-3H3/p+1/t28-/m0/s1.
What are the key properties of 3-methyl-2-[(8S)-pentacosan-8-yl]-1H-imidazol-3-ium?
3-methyl-2-[(8S)-pentacosan-8-yl]-1H-imidazol-3-ium has a molecular weight of 433.79 g/mol, XLogP of 9.54, 23 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(8S)-pentacosan-8-yl]-1H-imidazol-3-ium is sourced from PubChem (CID 91596741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).