3-propan-2-yl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium

C36H71N2+ — CID 90832823

IUPAC3-propan-2-yl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCC[C@H](CCCCCCCCCCCCC)c1[nH]cc[n+]1C(C)C
InChIInChI=1S/C36H70N2/c1-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(36-37-32-33-38(36)34(3)4)30-28-26-24-22-20-16-14-12-10-8-6-2/h32-35H,5-31H2,1-4H3/p+1/t35-/m0/s1
InChIKeyIJAKRJNWEQXREV-DHUJRADRSA-O
MW531.98 g/mol
LogP12.54
Rot. Bonds29

About 3-propan-2-yl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium

3-propan-2-yl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium (PubChem CID 90832823) has the molecular formula C36H71N2+ and a molecular weight of 531.98 g/mol. Its IUPAC name is 3-propan-2-yl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-propan-2-yl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium
PubChem CID90832823
Molecular FormulaC36H71N2+
Molecular Weight531.98 g/mol
Exact Mass531.56
IUPAC Name3-propan-2-yl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCC[C@H](CCCCCCCCCCCCC)c1[nH]cc[n+]1C(C)C
InChIInChI=1S/C36H70N2/c1-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(36-37-32-33-38(36)34(3)4)30-28-26-24-22-20-16-14-12-10-8-6-2/h32-35H,5-31H2,1-4H3/p+1/t35-/m0/s1
InChIKeyIJAKRJNWEQXREV-DHUJRADRSA-O
XLogP12.54
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.98
LogP ≤ 512.54
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

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
2-pentadecan-8-yl-3-propan-2-yl-1H-imidazol-3-ium
CID 90966919
2-[(10S)-octacosan-10-yl]-3-propan-2-yl-1H-imidazol-3-ium
CID 91469417
2-[(4S)-octadecan-4-yl]-3-propan-2-yl-1H-imidazol-3-ium
CID 91593555
2-pentacosan-9-yl-3-pentan-2-yl-1H-imidazol-3-ium
CID 69408231
2-heptacosan-11-yl-3-pentan-2-yl-1H-imidazol-3-ium
CID 90748200
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 3-propan-2-yl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium?
The IUPAC name of 3-propan-2-yl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium (CID 90832823) is 3-propan-2-yl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium.
What is the SMILES notation for 3-propan-2-yl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium?
The canonical SMILES for 3-propan-2-yl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium is CCCCCCCCCCCCCCCC[C@H](CCCCCCCCCCCCC)c1[nH]cc[n+]1C(C)C.
What is the InChIKey of 3-propan-2-yl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium?
The InChIKey is IJAKRJNWEQXREV-DHUJRADRSA-O. The full InChI is InChI=1S/C36H70N2/c1-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(36-37-32-33-38(36)34(3)4)30-28-26-24-22-20-16-14-12-10-8-6-2/h32-35H,5-31H2,1-4H3/p+1/t35-/m0/s1.
What are the key properties of 3-propan-2-yl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium?
3-propan-2-yl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium has a molecular weight of 531.98 g/mol, XLogP of 12.54, 29 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium is sourced from PubChem (CID 90832823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).