2-[(10S)-octacosan-10-yl]-3-propan-2-yl-1H-imidazol-3-ium

C34H67N2+ — CID 91469417

IUPAC2-[(10S)-octacosan-10-yl]-3-propan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCC[C@H](CCCCCCCCC)c1[nH]cc[n+]1C(C)C
InChIInChI=1S/C34H66N2/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-33(28-26-24-22-12-10-8-6-2)34-35-30-31-36(34)32(3)4/h30-33H,5-29H2,1-4H3/p+1/t33-/m0/s1
InChIKeyXQCIGLKCJRIITD-XIFFEERXSA-O
MW503.92 g/mol
LogP11.76
Rot. Bonds27

About 2-[(10S)-octacosan-10-yl]-3-propan-2-yl-1H-imidazol-3-ium

2-[(10S)-octacosan-10-yl]-3-propan-2-yl-1H-imidazol-3-ium (PubChem CID 91469417) has the molecular formula C34H67N2+ and a molecular weight of 503.92 g/mol. Its IUPAC name is 2-[(10S)-octacosan-10-yl]-3-propan-2-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-[(10S)-octacosan-10-yl]-3-propan-2-yl-1H-imidazol-3-ium
PubChem CID91469417
Molecular FormulaC34H67N2+
Molecular Weight503.92 g/mol
Exact Mass503.53
IUPAC Name2-[(10S)-octacosan-10-yl]-3-propan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCC[C@H](CCCCCCCCC)c1[nH]cc[n+]1C(C)C
InChIInChI=1S/C34H66N2/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-33(28-26-24-22-12-10-8-6-2)34-35-30-31-36(34)32(3)4/h30-33H,5-29H2,1-4H3/p+1/t33-/m0/s1
InChIKeyXQCIGLKCJRIITD-XIFFEERXSA-O
XLogP11.76
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.92
LogP ≤ 511.76
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-[(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-pentadecan-8-yl-3-propan-2-yl-1H-imidazol-3-ium
CID 90966919
2-[(4S)-octadecan-4-yl]-3-propan-2-yl-1H-imidazol-3-ium
CID 91593555
2-heptacosan-11-yl-3-pentan-2-yl-1H-imidazol-3-ium
CID 90748200
2-pentacosan-9-yl-3-pentan-2-yl-1H-imidazol-3-ium
CID 69408231
3-pentan-2-yl-2-tricosan-5-yl-1H-imidazol-3-ium
CID 69405198
3-dodecan-2-yl-2-triacontan-15-yl-1H-imidazol-3-ium
CID 91374982
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 2-[(10S)-octacosan-10-yl]-3-propan-2-yl-1H-imidazol-3-ium?
The IUPAC name of 2-[(10S)-octacosan-10-yl]-3-propan-2-yl-1H-imidazol-3-ium (CID 91469417) is 2-[(10S)-octacosan-10-yl]-3-propan-2-yl-1H-imidazol-3-ium.
What is the SMILES notation for 2-[(10S)-octacosan-10-yl]-3-propan-2-yl-1H-imidazol-3-ium?
The canonical SMILES for 2-[(10S)-octacosan-10-yl]-3-propan-2-yl-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCCC[C@H](CCCCCCCCC)c1[nH]cc[n+]1C(C)C.
What is the InChIKey of 2-[(10S)-octacosan-10-yl]-3-propan-2-yl-1H-imidazol-3-ium?
The InChIKey is XQCIGLKCJRIITD-XIFFEERXSA-O. The full InChI is InChI=1S/C34H66N2/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-33(28-26-24-22-12-10-8-6-2)34-35-30-31-36(34)32(3)4/h30-33H,5-29H2,1-4H3/p+1/t33-/m0/s1.
What are the key properties of 2-[(10S)-octacosan-10-yl]-3-propan-2-yl-1H-imidazol-3-ium?
2-[(10S)-octacosan-10-yl]-3-propan-2-yl-1H-imidazol-3-ium has a molecular weight of 503.92 g/mol, XLogP of 11.76, 27 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10S)-octacosan-10-yl]-3-propan-2-yl-1H-imidazol-3-ium is sourced from PubChem (CID 91469417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).