C190H358N11O2+11 — CID 161459887
1-(cyclohexylmethyl)-4-propan-2-ylbenzene;1-(cyclohexylmethyl)-4-propan-2-ylcyclohexane;methane;1-(3-methylbutyl)piperidin-1-ium;1-(3-methylbutyl)pyridin-1-ium;1-methyl-1-(3-methylbutyl)piperidin-1-ium;1-methyl-1-[(4-propan-2-ylcyclohexyl)methyl]piperidin-1-ium;1-methyl-1-[(3-propan-2-ylcyclopentyl)methyl]piperidin-1-ium;1-[(4-propan-2-ylcyclohexyl)methyl]pyridin-1-ium;3-[(3-propan-2-ylcyclopentyl)methyl]-1,3-oxazol-3-ium;1-[(3-propan-2-ylcyclopentyl)methyl]piperidin-1-ium;1-[(3-propan-2-ylcyclopentyl)methyl]pyridin-1-ium;3-[(4-propan-2-ylphenyl)methyl]-1,3-oxazol-3-ium;1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium (PubChem CID 161459887) has the molecular formula C190H358N11O2+11 and a molecular weight of 2829.03 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-4-propan-2-ylbenzene;1-(cyclohexylmethyl)-4-propan-2-ylcyclohexane;methane;1-(3-methylbutyl)piperidin-1-ium;1-(3-methylbutyl)pyridin-1-ium;1-methyl-1-(3-methylbutyl)piperidin-1-ium;1-methyl-1-[(4-propan-2-ylcyclohexyl)methyl]piperidin-1-ium;1-methyl-1-[(3-propan-2-ylcyclopentyl)methyl]piperidin-1-ium;1-[(4-propan-2-ylcyclohexyl)methyl]pyridin-1-ium;3-[(3-propan-2-ylcyclopentyl)methyl]-1,3-oxazol-3-ium;1-[(3-propan-2-ylcyclopentyl)methyl]piperidin-1-ium;1-[(3-propan-2-ylcyclopentyl)methyl]pyridin-1-ium;3-[(4-propan-2-ylphenyl)methyl]-1,3-oxazol-3-ium;1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium.
| Compound Name | 1-(cyclohexylmethyl)-4-propan-2-ylbenzene;1-(cyclohexylmethyl)-4-propan-2-ylcyclohexane;methane;1-(3-methylbutyl)piperidin-1-ium;1-(3-methylbutyl)pyridin-1-ium;1-methyl-1-(3-methylbutyl)piperidin-1-ium;1-methyl-1-[(4-propan-2-ylcyclohexyl)methyl]piperidin-1-ium;1-methyl-1-[(3-propan-2-ylcyclopentyl)methyl]piperidin-1-ium;1-[(4-propan-2-ylcyclohexyl)methyl]pyridin-1-ium;3-[(3-propan-2-ylcyclopentyl)methyl]-1,3-oxazol-3-ium;1-[(3-propan-2-ylcyclopentyl)methyl]piperidin-1-ium;1-[(3-propan-2-ylcyclopentyl)methyl]pyridin-1-ium;3-[(4-propan-2-ylphenyl)methyl]-1,3-oxazol-3-ium;1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium |
|---|---|
| PubChem CID | 161459887 |
| Molecular Formula | C190H358N11O2+11 |
| Molecular Weight | 2829.03 g/mol |
| Exact Mass | 2826.82 |
| IUPAC Name | 1-(cyclohexylmethyl)-4-propan-2-ylbenzene;1-(cyclohexylmethyl)-4-propan-2-ylcyclohexane;methane;1-(3-methylbutyl)piperidin-1-ium;1-(3-methylbutyl)pyridin-1-ium;1-methyl-1-(3-methylbutyl)piperidin-1-ium;1-methyl-1-[(4-propan-2-ylcyclohexyl)methyl]piperidin-1-ium;1-methyl-1-[(3-propan-2-ylcyclopentyl)methyl]piperidin-1-ium;1-[(4-propan-2-ylcyclohexyl)methyl]pyridin-1-ium;3-[(3-propan-2-ylcyclopentyl)methyl]-1,3-oxazol-3-ium;1-[(3-propan-2-ylcyclopentyl)methyl]piperidin-1-ium;1-[(3-propan-2-ylcyclopentyl)methyl]pyridin-1-ium;3-[(4-propan-2-ylphenyl)methyl]-1,3-oxazol-3-ium;1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium |
| SMILES | C.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)C1CCC(CC2CCCCC2)CC1.CC(C)C1CCC(C[N+]2(C)CCCCC2)C1.CC(C)C1CCC(C[N+]2(C)CCCCC2)CC1.CC(C)C1CCC(C[NH+]2CCCCC2)C1.CC(C)C1CCC(C[n+]2ccccc2)C1.CC(C)C1CCC(C[n+]2ccccc2)CC1.CC(C)C1CCC(C[n+]2ccoc2)C1.CC(C)CC[N+]1(C)CCCCC1.CC(C)CC[NH+]1CCCCC1.CC(C)CC[n+]1ccccc1.CC(C)c1ccc(CC2CCCCC2)cc1.CC(C)c1ccc(C[n+]2ccccc2)cc1.CC(C)c1ccc(C[n+]2ccoc2)cc1 |
| InChI | InChI=1S/C16H32N.C16H30.C16H24.C15H30N.C15H24N.C15H18N.C14H27N.C14H22N.C13H16NO.C12H20NO.C11H24N.C10H21N.C10H16N.13CH4/c1-14(2)16-9-7-15(8-10-16)13-17(3)11-5-4-6-12-17;2*1-13(2)16-10-8-15(9-11-16)12-14-6-4-3-5-7-14;1-13(2)15-8-7-14(11-15)12-16(3)9-5-4-6-10-16;2*1-13(2)15-8-6-14(7-9-15)12-16-10-4-3-5-11-16;2*1-12(2)14-7-6-13(10-14)11-15-8-4-3-5-9-15;1-11(2)13-5-3-12(4-6-13)9-14-7-8-15-10-14;1-10(2)12-4-3-11(7-12)8-13-5-6-14-9-13;1-11(2)7-10-12(3)8-5-4-6-9-12;2*1-10(2)6-9-11-7-4-3-5-8-11;;;;;;;;;;;;;/h14-16H,4-13H2,1-3H3;13-16H,3-12H2,1-2H3;8-11,13-14H,3-7,12H2,1-2H3;13-15H,4-12H2,1-3H3;3-5,10-11,13-15H,6-9,12H2,1-2H3;3-11,13H,12H2,1-2H3;12-14H,3-11H2,1-2H3;3-5,8-9,12-14H,6-7,10-11H2,1-2H3;3-8,10-11H,9H2,1-2H3;5-6,9-12H,3-4,7-8H2,1-2H3;11H,4-10H2,1-3H3;10H,3-9H2,1-2H3;3-5,7-8,10H,6,9H2,1-2H3;13*1H4/q+1;;;3*+1;;4*+1;;+1;;;;;;;;;;;;;/p+2 |
| InChIKey | WBQSACKMDSFUKG-UHFFFAOYSA-P |
| XLogP | 49.31 |
| TPSA | 58.44 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 2 |
| Rotatable Bonds | 39 |
| Heavy Atoms | 203 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2829.03 |
| LogP ≤ 5 | 49.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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