3-methyl-2-[(12S)-nonacosan-12-yl]-1H-imidazol-3-ium

C33H65N2+ — CID 91073906

IUPAC3-methyl-2-[(12S)-nonacosan-12-yl]-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCC[C@H](CCCCCCCCCCC)c1[nH]cc[n+]1C
InChIInChI=1S/C33H64N2/c1-4-6-8-10-12-14-15-16-17-18-19-21-23-25-27-29-32(33-34-30-31-35(33)3)28-26-24-22-20-13-11-9-7-5-2/h30-32H,4-29H2,1-3H3/p+1/t32-/m0/s1
InChIKeyLBDLXVFJAHGOOB-YTTGMZPUSA-O
MW489.90 g/mol
LogP11.11
Rot. Bonds27

About 3-methyl-2-[(12S)-nonacosan-12-yl]-1H-imidazol-3-ium

3-methyl-2-[(12S)-nonacosan-12-yl]-1H-imidazol-3-ium (PubChem CID 91073906) has the molecular formula C33H65N2+ and a molecular weight of 489.90 g/mol. Its IUPAC name is 3-methyl-2-[(12S)-nonacosan-12-yl]-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-methyl-2-[(12S)-nonacosan-12-yl]-1H-imidazol-3-ium
PubChem CID91073906
Molecular FormulaC33H65N2+
Molecular Weight489.90 g/mol
Exact Mass489.51
IUPAC Name3-methyl-2-[(12S)-nonacosan-12-yl]-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCC[C@H](CCCCCCCCCCC)c1[nH]cc[n+]1C
InChIInChI=1S/C33H64N2/c1-4-6-8-10-12-14-15-16-17-18-19-21-23-25-27-29-32(33-34-30-31-35(33)3)28-26-24-22-20-13-11-9-7-5-2/h30-32H,4-29H2,1-3H3/p+1/t32-/m0/s1
InChIKeyLBDLXVFJAHGOOB-YTTGMZPUSA-O
XLogP11.11
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.90
LogP ≤ 511.11
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-[(9S)-nonadecan-9-yl]-1H-imidazol-3-ium
CID 69408959
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
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-[(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-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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(12S)-nonacosan-12-yl]-1H-imidazol-3-ium?
The IUPAC name of 3-methyl-2-[(12S)-nonacosan-12-yl]-1H-imidazol-3-ium (CID 91073906) is 3-methyl-2-[(12S)-nonacosan-12-yl]-1H-imidazol-3-ium.
What is the SMILES notation for 3-methyl-2-[(12S)-nonacosan-12-yl]-1H-imidazol-3-ium?
The canonical SMILES for 3-methyl-2-[(12S)-nonacosan-12-yl]-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCC[C@H](CCCCCCCCCCC)c1[nH]cc[n+]1C.
What is the InChIKey of 3-methyl-2-[(12S)-nonacosan-12-yl]-1H-imidazol-3-ium?
The InChIKey is LBDLXVFJAHGOOB-YTTGMZPUSA-O. The full InChI is InChI=1S/C33H64N2/c1-4-6-8-10-12-14-15-16-17-18-19-21-23-25-27-29-32(33-34-30-31-35(33)3)28-26-24-22-20-13-11-9-7-5-2/h30-32H,4-29H2,1-3H3/p+1/t32-/m0/s1.
What are the key properties of 3-methyl-2-[(12S)-nonacosan-12-yl]-1H-imidazol-3-ium?
3-methyl-2-[(12S)-nonacosan-12-yl]-1H-imidazol-3-ium has a molecular weight of 489.90 g/mol, XLogP of 11.11, 27 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(12S)-nonacosan-12-yl]-1H-imidazol-3-ium is sourced from PubChem (CID 91073906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).