1-adamantyl 1-(cyclohexylmethoxy)pyridin-1-ium-2-carboxylate;tert-butyl 1-ethoxypyridin-1-ium-3-carboxylate;tert-butyl 1-methoxypyridin-1-ium-2-carboxylate;2-cyclohexylpropan-2-yl 1-ethoxypyridin-1-ium-2-carboxylate;(1-ethylcyclopentyl) 1-phenylmethoxypyridin-1-ium-2-carboxylate

C83H116N5O15+5 — CID 157287495

IUPAC1-adamantyl 1-(cyclohexylmethoxy)pyridin-1-ium-2-carboxylate;tert-butyl 1-ethoxypyridin-1-ium-3-carboxylate;tert-butyl 1-methoxypyridin-1-ium-2-carboxylate;2-cyclohexylpropan-2-yl 1-ethoxypyridin-1-ium-2-carboxylate;(1-ethylcyclopentyl) 1-phenylmethoxypyridin-1-ium-2-carboxylate
SMILESCCC1(OC(=O)c2cccc[n+]2OCc2ccccc2)CCCC1.CCO[n+]1cccc(C(=O)OC(C)(C)C)c1.CCO[n+]1ccccc1C(=O)OC(C)(C)C1CCCCC1.CO[n+]1ccccc1C(=O)OC(C)(C)C.O=C(OC12CC3CC(CC(C3)C1)C2)c1cccc[n+]1OCC1CCCCC1
InChIInChI=1S/C23H32NO3.C20H24NO3.C17H26NO3.C12H18NO3.C11H16NO3/c25-22(27-23-13-18-10-19(14-23)12-20(11-18)15-23)21-8-4-5-9-24(21)26-16-17-6-2-1-3-7-17;1-2-20(13-7-8-14-20)24-19(22)18-12-6-9-15-21(18)23-16-17-10-4-3-5-11-17;1-4-20-18-13-9-8-12-15(18)16(19)21-17(2,3)14-10-6-5-7-11-14;1-5-15-13-8-6-7-10(9-13)11(14)16-12(2,3)4;1-11(2,3)15-10(13)9-7-5-6-8-12(9)14-4/h4-5,8-9,17-20H,1-3,6-7,10-16H2;3-6,9-12,15H,2,7-8,13-14,16H2,1H3;8-9,12-14H,4-7,10-11H2,1-3H3;6-9H,5H2,1-4H3;5-8H,1-4H3/q5*+1
InChIKeyBAKFMIFNJHLZDN-UHFFFAOYSA-N
MW1423.86 g/mol
LogP12.90
Rot. Bonds21

About 1-adamantyl 1-(cyclohexylmethoxy)pyridin-1-ium-2-carboxylate;tert-butyl 1-ethoxypyridin-1-ium-3-carboxylate;tert-butyl 1-methoxypyridin-1-ium-2-carboxylate;2-cyclohexylpropan-2-yl 1-ethoxypyridin-1-ium-2-carboxylate;(1-ethylcyclopentyl) 1-phenylmethoxypyridin-1-ium-2-carboxylate

1-adamantyl 1-(cyclohexylmethoxy)pyridin-1-ium-2-carboxylate;tert-butyl 1-ethoxypyridin-1-ium-3-carboxylate;tert-butyl 1-methoxypyridin-1-ium-2-carboxylate;2-cyclohexylpropan-2-yl 1-ethoxypyridin-1-ium-2-carboxylate;(1-ethylcyclopentyl) 1-phenylmethoxypyridin-1-ium-2-carboxylate (PubChem CID 157287495) has the molecular formula C83H116N5O15+5 and a molecular weight of 1423.86 g/mol. Its IUPAC name is 1-adamantyl 1-(cyclohexylmethoxy)pyridin-1-ium-2-carboxylate;tert-butyl 1-ethoxypyridin-1-ium-3-carboxylate;tert-butyl 1-methoxypyridin-1-ium-2-carboxylate;2-cyclohexylpropan-2-yl 1-ethoxypyridin-1-ium-2-carboxylate;(1-ethylcyclopentyl) 1-phenylmethoxypyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name1-adamantyl 1-(cyclohexylmethoxy)pyridin-1-ium-2-carboxylate;tert-butyl 1-ethoxypyridin-1-ium-3-carboxylate;tert-butyl 1-methoxypyridin-1-ium-2-carboxylate;2-cyclohexylpropan-2-yl 1-ethoxypyridin-1-ium-2-carboxylate;(1-ethylcyclopentyl) 1-phenylmethoxypyridin-1-ium-2-carboxylate
PubChem CID157287495
Molecular FormulaC83H116N5O15+5
Molecular Weight1423.86 g/mol
Exact Mass1422.84
IUPAC Name1-adamantyl 1-(cyclohexylmethoxy)pyridin-1-ium-2-carboxylate;tert-butyl 1-ethoxypyridin-1-ium-3-carboxylate;tert-butyl 1-methoxypyridin-1-ium-2-carboxylate;2-cyclohexylpropan-2-yl 1-ethoxypyridin-1-ium-2-carboxylate;(1-ethylcyclopentyl) 1-phenylmethoxypyridin-1-ium-2-carboxylate
SMILESCCC1(OC(=O)c2cccc[n+]2OCc2ccccc2)CCCC1.CCO[n+]1cccc(C(=O)OC(C)(C)C)c1.CCO[n+]1ccccc1C(=O)OC(C)(C)C1CCCCC1.CO[n+]1ccccc1C(=O)OC(C)(C)C.O=C(OC12CC3CC(CC(C3)C1)C2)c1cccc[n+]1OCC1CCCCC1
InChIInChI=1S/C23H32NO3.C20H24NO3.C17H26NO3.C12H18NO3.C11H16NO3/c25-22(27-23-13-18-10-19(14-23)12-20(11-18)15-23)21-8-4-5-9-24(21)26-16-17-6-2-1-3-7-17;1-2-20(13-7-8-14-20)24-19(22)18-12-6-9-15-21(18)23-16-17-10-4-3-5-11-17;1-4-20-18-13-9-8-12-15(18)16(19)21-17(2,3)14-10-6-5-7-11-14;1-5-15-13-8-6-7-10(9-13)11(14)16-12(2,3)4;1-11(2,3)15-10(13)9-7-5-6-8-12(9)14-4/h4-5,8-9,17-20H,1-3,6-7,10-16H2;3-6,9-12,15H,2,7-8,13-14,16H2,1H3;8-9,12-14H,4-7,10-11H2,1-3H3;6-9H,5H2,1-4H3;5-8H,1-4H3/q5*+1
InChIKeyBAKFMIFNJHLZDN-UHFFFAOYSA-N
XLogP12.90
TPSA197.05 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001423.86
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-adamantyl 1-(cyclohexylmethoxy)pyridin-1-ium-2-carboxylate;tert-butyl 1-ethoxypyridin-1-ium-3-carboxylate;tert-butyl 1-methoxypyridin-1-ium-2-carboxylate;2-cyclohexylpropan-2-yl 1-ethoxypyridin-1-ium-2-carboxylate;(1-ethylcyclopentyl) 1-phenylmethoxypyridin-1-ium-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 1-(cyclohexylmethoxy)pyridin-1-ium-2-carboxylate;tert-butyl 1-ethoxypyridin-1-ium-3-carboxylate;tert-butyl 1-methoxypyridin-1-ium-2-carboxylate;2-cyclohexylpropan-2-yl 1-ethoxypyridin-1-ium-2-carboxylate;(1-ethylcyclopentyl) 1-phenylmethoxypyridin-1-ium-2-carboxylate?
The IUPAC name of 1-adamantyl 1-(cyclohexylmethoxy)pyridin-1-ium-2-carboxylate;tert-butyl 1-ethoxypyridin-1-ium-3-carboxylate;tert-butyl 1-methoxypyridin-1-ium-2-carboxylate;2-cyclohexylpropan-2-yl 1-ethoxypyridin-1-ium-2-carboxylate;(1-ethylcyclopentyl) 1-phenylmethoxypyridin-1-ium-2-carboxylate (CID 157287495) is 1-adamantyl 1-(cyclohexylmethoxy)pyridin-1-ium-2-carboxylate;tert-butyl 1-ethoxypyridin-1-ium-3-carboxylate;tert-butyl 1-methoxypyridin-1-ium-2-carboxylate;2-cyclohexylpropan-2-yl 1-ethoxypyridin-1-ium-2-carboxylate;(1-ethylcyclopentyl) 1-phenylmethoxypyridin-1-ium-2-carboxylate.
What is the SMILES notation for 1-adamantyl 1-(cyclohexylmethoxy)pyridin-1-ium-2-carboxylate;tert-butyl 1-ethoxypyridin-1-ium-3-carboxylate;tert-butyl 1-methoxypyridin-1-ium-2-carboxylate;2-cyclohexylpropan-2-yl 1-ethoxypyridin-1-ium-2-carboxylate;(1-ethylcyclopentyl) 1-phenylmethoxypyridin-1-ium-2-carboxylate?
The canonical SMILES for 1-adamantyl 1-(cyclohexylmethoxy)pyridin-1-ium-2-carboxylate;tert-butyl 1-ethoxypyridin-1-ium-3-carboxylate;tert-butyl 1-methoxypyridin-1-ium-2-carboxylate;2-cyclohexylpropan-2-yl 1-ethoxypyridin-1-ium-2-carboxylate;(1-ethylcyclopentyl) 1-phenylmethoxypyridin-1-ium-2-carboxylate is CCC1(OC(=O)c2cccc[n+]2OCc2ccccc2)CCCC1.CCO[n+]1cccc(C(=O)OC(C)(C)C)c1.CCO[n+]1ccccc1C(=O)OC(C)(C)C1CCCCC1.CO[n+]1ccccc1C(=O)OC(C)(C)C.O=C(OC12CC3CC(CC(C3)C1)C2)c1cccc[n+]1OCC1CCCCC1.
What is the InChIKey of 1-adamantyl 1-(cyclohexylmethoxy)pyridin-1-ium-2-carboxylate;tert-butyl 1-ethoxypyridin-1-ium-3-carboxylate;tert-butyl 1-methoxypyridin-1-ium-2-carboxylate;2-cyclohexylpropan-2-yl 1-ethoxypyridin-1-ium-2-carboxylate;(1-ethylcyclopentyl) 1-phenylmethoxypyridin-1-ium-2-carboxylate?
The InChIKey is BAKFMIFNJHLZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32NO3.C20H24NO3.C17H26NO3.C12H18NO3.C11H16NO3/c25-22(27-23-13-18-10-19(14-23)12-20(11-18)15-23)21-8-4-5-9-24(21)26-16-17-6-2-1-3-7-17;1-2-20(13-7-8-14-20)24-19(22)18-12-6-9-15-21(18)23-16-17-10-4-3-5-11-17;1-4-20-18-13-9-8-12-15(18)16(19)21-17(2,3)14-10-6-5-7-11-14;1-5-15-13-8-6-7-10(9-13)11(14)16-12(2,3)4;1-11(2,3)15-10(13)9-7-5-6-8-12(9)14-4/h4-5,8-9,17-20H,1-3,6-7,10-16H2;3-6,9-12,15H,2,7-8,13-14,16H2,1H3;8-9,12-14H,4-7,10-11H2,1-3H3;6-9H,5H2,1-4H3;5-8H,1-4H3/q5*+1.
What are the key properties of 1-adamantyl 1-(cyclohexylmethoxy)pyridin-1-ium-2-carboxylate;tert-butyl 1-ethoxypyridin-1-ium-3-carboxylate;tert-butyl 1-methoxypyridin-1-ium-2-carboxylate;2-cyclohexylpropan-2-yl 1-ethoxypyridin-1-ium-2-carboxylate;(1-ethylcyclopentyl) 1-phenylmethoxypyridin-1-ium-2-carboxylate?
1-adamantyl 1-(cyclohexylmethoxy)pyridin-1-ium-2-carboxylate;tert-butyl 1-ethoxypyridin-1-ium-3-carboxylate;tert-butyl 1-methoxypyridin-1-ium-2-carboxylate;2-cyclohexylpropan-2-yl 1-ethoxypyridin-1-ium-2-carboxylate;(1-ethylcyclopentyl) 1-phenylmethoxypyridin-1-ium-2-carboxylate has a molecular weight of 1423.86 g/mol, XLogP of 12.90, 21 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 1-(cyclohexylmethoxy)pyridin-1-ium-2-carboxylate;tert-butyl 1-ethoxypyridin-1-ium-3-carboxylate;tert-butyl 1-methoxypyridin-1-ium-2-carboxylate;2-cyclohexylpropan-2-yl 1-ethoxypyridin-1-ium-2-carboxylate;(1-ethylcyclopentyl) 1-phenylmethoxypyridin-1-ium-2-carboxylate is sourced from PubChem (CID 157287495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).