C159H272N18+8 — CID 158760925
methane;1-(3-methylbutyl)-1H-pyrazol-1-ium;1-methyl-3-(3-methylbutyl)imidazol-1-ium;1-methyl-3-[(4-propan-2-ylcyclohexyl)methyl]imidazol-1-ium;1-methyl-3-[(3-propan-2-ylcyclopentyl)methyl]imidazol-1-ium;1-[(4-propan-2-ylcyclohexyl)methyl]-3-(4-propan-2-ylphenyl)imidazol-1-ium;2-[(4-propan-2-ylcyclohexyl)methyl]-2H-pyrrole;1-[(3-propan-2-ylcyclopentyl)methyl]-3-(4-propan-2-ylphenyl)imidazol-1-ium;1-[(3-propan-2-ylcyclopentyl)methyl]-1H-pyrazol-1-ium;2-[(4-propan-2-ylphenyl)methyl]-2H-pyrrole;1-(4-propan-2-ylphenyl)-3-[(4-propan-2-ylphenyl)methyl]imidazol-3-ium (PubChem CID 158760925) has the molecular formula C159H272N18+8 and a molecular weight of 2436.05 g/mol. Its IUPAC name is methane;1-(3-methylbutyl)-1H-pyrazol-1-ium;1-methyl-3-(3-methylbutyl)imidazol-1-ium;1-methyl-3-[(4-propan-2-ylcyclohexyl)methyl]imidazol-1-ium;1-methyl-3-[(3-propan-2-ylcyclopentyl)methyl]imidazol-1-ium;1-[(4-propan-2-ylcyclohexyl)methyl]-3-(4-propan-2-ylphenyl)imidazol-1-ium;2-[(4-propan-2-ylcyclohexyl)methyl]-2H-pyrrole;1-[(3-propan-2-ylcyclopentyl)methyl]-3-(4-propan-2-ylphenyl)imidazol-1-ium;1-[(3-propan-2-ylcyclopentyl)methyl]-1H-pyrazol-1-ium;2-[(4-propan-2-ylphenyl)methyl]-2H-pyrrole;1-(4-propan-2-ylphenyl)-3-[(4-propan-2-ylphenyl)methyl]imidazol-3-ium.
| Compound Name | methane;1-(3-methylbutyl)-1H-pyrazol-1-ium;1-methyl-3-(3-methylbutyl)imidazol-1-ium;1-methyl-3-[(4-propan-2-ylcyclohexyl)methyl]imidazol-1-ium;1-methyl-3-[(3-propan-2-ylcyclopentyl)methyl]imidazol-1-ium;1-[(4-propan-2-ylcyclohexyl)methyl]-3-(4-propan-2-ylphenyl)imidazol-1-ium;2-[(4-propan-2-ylcyclohexyl)methyl]-2H-pyrrole;1-[(3-propan-2-ylcyclopentyl)methyl]-3-(4-propan-2-ylphenyl)imidazol-1-ium;1-[(3-propan-2-ylcyclopentyl)methyl]-1H-pyrazol-1-ium;2-[(4-propan-2-ylphenyl)methyl]-2H-pyrrole;1-(4-propan-2-ylphenyl)-3-[(4-propan-2-ylphenyl)methyl]imidazol-3-ium |
|---|---|
| PubChem CID | 158760925 |
| Molecular Formula | C159H272N18+8 |
| Molecular Weight | 2436.05 g/mol |
| Exact Mass | 2434.18 |
| IUPAC Name | methane;1-(3-methylbutyl)-1H-pyrazol-1-ium;1-methyl-3-(3-methylbutyl)imidazol-1-ium;1-methyl-3-[(4-propan-2-ylcyclohexyl)methyl]imidazol-1-ium;1-methyl-3-[(3-propan-2-ylcyclopentyl)methyl]imidazol-1-ium;1-[(4-propan-2-ylcyclohexyl)methyl]-3-(4-propan-2-ylphenyl)imidazol-1-ium;2-[(4-propan-2-ylcyclohexyl)methyl]-2H-pyrrole;1-[(3-propan-2-ylcyclopentyl)methyl]-3-(4-propan-2-ylphenyl)imidazol-1-ium;1-[(3-propan-2-ylcyclopentyl)methyl]-1H-pyrazol-1-ium;2-[(4-propan-2-ylphenyl)methyl]-2H-pyrrole;1-(4-propan-2-ylphenyl)-3-[(4-propan-2-ylphenyl)methyl]imidazol-3-ium |
| SMILES | C.C.C.C.C.C.C.C.C.C.CC(C)C1CCC(CC2C=CC=N2)CC1.CC(C)C1CCC(C[NH+]2C=CC=N2)C1.CC(C)C1CCC(Cn2cc[n+](C)c2)C1.CC(C)C1CCC(Cn2cc[n+](C)c2)CC1.CC(C)CC[NH+]1C=CC=N1.CC(C)CCn1cc[n+](C)c1.CC(C)c1ccc(-n2cc[n+](CC3CCC(C(C)C)C3)c2)cc1.CC(C)c1ccc(-n2cc[n+](CC3CCC(C(C)C)CC3)c2)cc1.CC(C)c1ccc(CC2C=CC=N2)cc1.CC(C)c1ccc(C[n+]2ccn(-c3ccc(C(C)C)cc3)c2)cc1 |
| InChI | InChI=1S/C22H33N2.C22H27N2.C21H31N2.C14H25N2.C14H23N.C14H17N.C13H23N2.C12H20N2.C9H17N2.C8H14N2.10CH4/c2*1-17(2)20-7-5-19(6-8-20)15-23-13-14-24(16-23)22-11-9-21(10-12-22)18(3)4;1-16(2)19-7-9-21(10-8-19)23-12-11-22(15-23)14-18-5-6-20(13-18)17(3)4;1-12(2)14-6-4-13(5-7-14)10-16-9-8-15(3)11-16;2*1-11(2)13-7-5-12(6-8-13)10-14-4-3-9-15-14;1-11(2)13-5-4-12(8-13)9-15-7-6-14(3)10-15;1-10(2)12-5-4-11(8-12)9-14-7-3-6-13-14;1-9(2)4-5-11-7-6-10(3)8-11;1-8(2)4-7-10-6-3-5-9-10;;;;;;;;;;/h9-14,16-20H,5-8,15H2,1-4H3;5-14,16-18H,15H2,1-4H3;7-12,15-18,20H,5-6,13-14H2,1-4H3;8-9,11-14H,4-7,10H2,1-3H3;3-4,9,11-14H,5-8,10H2,1-2H3;3-9,11,14H,10H2,1-2H3;6-7,10-13H,4-5,8-9H2,1-3H3;3,6-7,10-12H,4-5,8-9H2,1-2H3;6-9H,4-5H2,1-3H3;3,5-6,8H,4,7H2,1-2H3;10*1H4/q4*+1;;;+1;;+1;;;;;;;;;;;/p+2 |
| InChIKey | IOQSNMOEHBBRQM-UHFFFAOYSA-P |
| XLogP | 37.35 |
| TPSA | 111.18 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 177 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2436.05 |
| LogP ≤ 5 | 37.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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