2-[(6S)-nonadecan-6-yl]-3-propan-2-yl-1H-imidazol-3-ium

C25H49N2+ — CID 90857825

IUPAC2-[(6S)-nonadecan-6-yl]-3-propan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCC[C@H](CCCCC)c1[nH]cc[n+]1C(C)C
InChIInChI=1S/C25H48N2/c1-5-7-9-10-11-12-13-14-15-16-18-20-24(19-17-8-6-2)25-26-21-22-27(25)23(3)4/h21-24H,5-20H2,1-4H3/p+1/t24-/m0/s1
InChIKeySDYQIWOIBFSIFN-DEOSSOPVSA-O
MW377.68 g/mol
LogP8.25
Rot. Bonds18

About 2-[(6S)-nonadecan-6-yl]-3-propan-2-yl-1H-imidazol-3-ium

2-[(6S)-nonadecan-6-yl]-3-propan-2-yl-1H-imidazol-3-ium (PubChem CID 90857825) has the molecular formula C25H49N2+ and a molecular weight of 377.68 g/mol. Its IUPAC name is 2-[(6S)-nonadecan-6-yl]-3-propan-2-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-[(6S)-nonadecan-6-yl]-3-propan-2-yl-1H-imidazol-3-ium
PubChem CID90857825
Molecular FormulaC25H49N2+
Molecular Weight377.68 g/mol
Exact Mass377.39
IUPAC Name2-[(6S)-nonadecan-6-yl]-3-propan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCC[C@H](CCCCC)c1[nH]cc[n+]1C(C)C
InChIInChI=1S/C25H48N2/c1-5-7-9-10-11-12-13-14-15-16-18-20-24(19-17-8-6-2)25-26-21-22-27(25)23(3)4/h21-24H,5-20H2,1-4H3/p+1/t24-/m0/s1
InChIKeySDYQIWOIBFSIFN-DEOSSOPVSA-O
XLogP8.25
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.68
LogP ≤ 58.25
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-[(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-[(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-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
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-icosan-8-yl-3-undecan-2-yl-1H-imidazol-3-ium
CID 90875198

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-nonadecan-6-yl]-3-propan-2-yl-1H-imidazol-3-ium?
The IUPAC name of 2-[(6S)-nonadecan-6-yl]-3-propan-2-yl-1H-imidazol-3-ium (CID 90857825) is 2-[(6S)-nonadecan-6-yl]-3-propan-2-yl-1H-imidazol-3-ium.
What is the SMILES notation for 2-[(6S)-nonadecan-6-yl]-3-propan-2-yl-1H-imidazol-3-ium?
The canonical SMILES for 2-[(6S)-nonadecan-6-yl]-3-propan-2-yl-1H-imidazol-3-ium is CCCCCCCCCCCCC[C@H](CCCCC)c1[nH]cc[n+]1C(C)C.
What is the InChIKey of 2-[(6S)-nonadecan-6-yl]-3-propan-2-yl-1H-imidazol-3-ium?
The InChIKey is SDYQIWOIBFSIFN-DEOSSOPVSA-O. The full InChI is InChI=1S/C25H48N2/c1-5-7-9-10-11-12-13-14-15-16-18-20-24(19-17-8-6-2)25-26-21-22-27(25)23(3)4/h21-24H,5-20H2,1-4H3/p+1/t24-/m0/s1.
What are the key properties of 2-[(6S)-nonadecan-6-yl]-3-propan-2-yl-1H-imidazol-3-ium?
2-[(6S)-nonadecan-6-yl]-3-propan-2-yl-1H-imidazol-3-ium has a molecular weight of 377.68 g/mol, XLogP of 8.25, 18 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-nonadecan-6-yl]-3-propan-2-yl-1H-imidazol-3-ium is sourced from PubChem (CID 90857825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).