1-(cyclohexylmethoxy)pyridin-1-ium;1-(2-ethylhexoxy)pyridin-1-ium;1-methoxy-2-methylpyridin-1-ium;1-methoxypyridin-1-ium;2-methyl-1-phenylmethoxypyridin-1-ium;1-octoxypyridin-1-ium;1-phenoxypyridin-1-ium;1-phenylmethoxypyridin-1-ium;pyridin-1-ium-1-yl benzoate;pyridin-1-ium-1-yl cyclohexanecarboxylate

C111H142N10O12+10 — CID 158178366

IUPAC1-(cyclohexylmethoxy)pyridin-1-ium;1-(2-ethylhexoxy)pyridin-1-ium;1-methoxy-2-methylpyridin-1-ium;1-methoxypyridin-1-ium;2-methyl-1-phenylmethoxypyridin-1-ium;1-octoxypyridin-1-ium;1-phenoxypyridin-1-ium;1-phenylmethoxypyridin-1-ium;pyridin-1-ium-1-yl benzoate;pyridin-1-ium-1-yl cyclohexanecarboxylate
SMILESCCCCC(CC)CO[n+]1ccccc1.CCCCCCCCO[n+]1ccccc1.CO[n+]1ccccc1.CO[n+]1ccccc1C.Cc1cccc[n+]1OCc1ccccc1.O=C(O[n+]1ccccc1)C1CCCCC1.O=C(O[n+]1ccccc1)c1ccccc1.c1cc[n+](OCC2CCCCC2)cc1.c1ccc(CO[n+]2ccccc2)cc1.c1ccc(O[n+]2ccccc2)cc1
InChIInChI=1S/C13H14NO.2C13H22NO.C12H16NO2.C12H10NO2.C12H18NO.C12H12NO.C11H10NO.C7H10NO.C6H8NO/c1-12-7-5-6-10-14(12)15-11-13-8-3-2-4-9-13;1-3-5-9-13(4-2)12-15-14-10-7-6-8-11-14;1-2-3-4-5-6-10-13-15-14-11-8-7-9-12-14;2*14-12(11-7-3-1-4-8-11)15-13-9-5-2-6-10-13;2*1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-7-5-3-4-6-8(7)9-2;1-8-7-5-3-2-4-6-7/h2-10H,11H2,1H3;6-8,10-11,13H,3-5,9,12H2,1-2H3;7-9,11-12H,2-6,10,13H2,1H3;2,5-6,9-11H,1,3-4,7-8H2;1-10H;2,5-6,9-10,12H,1,3-4,7-8,11H2;1-10H,11H2;1-10H;3-6H,1-2H3;2-6H,1H3/q10*+1
InChIKeyFYGRWVQPNUQMEX-UHFFFAOYSA-N
MW1808.41 g/mol
LogP15.82
Rot. Bonds32

About 1-(cyclohexylmethoxy)pyridin-1-ium;1-(2-ethylhexoxy)pyridin-1-ium;1-methoxy-2-methylpyridin-1-ium;1-methoxypyridin-1-ium;2-methyl-1-phenylmethoxypyridin-1-ium;1-octoxypyridin-1-ium;1-phenoxypyridin-1-ium;1-phenylmethoxypyridin-1-ium;pyridin-1-ium-1-yl benzoate;pyridin-1-ium-1-yl cyclohexanecarboxylate

1-(cyclohexylmethoxy)pyridin-1-ium;1-(2-ethylhexoxy)pyridin-1-ium;1-methoxy-2-methylpyridin-1-ium;1-methoxypyridin-1-ium;2-methyl-1-phenylmethoxypyridin-1-ium;1-octoxypyridin-1-ium;1-phenoxypyridin-1-ium;1-phenylmethoxypyridin-1-ium;pyridin-1-ium-1-yl benzoate;pyridin-1-ium-1-yl cyclohexanecarboxylate (PubChem CID 158178366) has the molecular formula C111H142N10O12+10 and a molecular weight of 1808.41 g/mol. Its IUPAC name is 1-(cyclohexylmethoxy)pyridin-1-ium;1-(2-ethylhexoxy)pyridin-1-ium;1-methoxy-2-methylpyridin-1-ium;1-methoxypyridin-1-ium;2-methyl-1-phenylmethoxypyridin-1-ium;1-octoxypyridin-1-ium;1-phenoxypyridin-1-ium;1-phenylmethoxypyridin-1-ium;pyridin-1-ium-1-yl benzoate;pyridin-1-ium-1-yl cyclohexanecarboxylate.

Molecular Properties

Compound Name1-(cyclohexylmethoxy)pyridin-1-ium;1-(2-ethylhexoxy)pyridin-1-ium;1-methoxy-2-methylpyridin-1-ium;1-methoxypyridin-1-ium;2-methyl-1-phenylmethoxypyridin-1-ium;1-octoxypyridin-1-ium;1-phenoxypyridin-1-ium;1-phenylmethoxypyridin-1-ium;pyridin-1-ium-1-yl benzoate;pyridin-1-ium-1-yl cyclohexanecarboxylate
PubChem CID158178366
Molecular FormulaC111H142N10O12+10
Molecular Weight1808.41 g/mol
Exact Mass1807.08
IUPAC Name1-(cyclohexylmethoxy)pyridin-1-ium;1-(2-ethylhexoxy)pyridin-1-ium;1-methoxy-2-methylpyridin-1-ium;1-methoxypyridin-1-ium;2-methyl-1-phenylmethoxypyridin-1-ium;1-octoxypyridin-1-ium;1-phenoxypyridin-1-ium;1-phenylmethoxypyridin-1-ium;pyridin-1-ium-1-yl benzoate;pyridin-1-ium-1-yl cyclohexanecarboxylate
SMILESCCCCC(CC)CO[n+]1ccccc1.CCCCCCCCO[n+]1ccccc1.CO[n+]1ccccc1.CO[n+]1ccccc1C.Cc1cccc[n+]1OCc1ccccc1.O=C(O[n+]1ccccc1)C1CCCCC1.O=C(O[n+]1ccccc1)c1ccccc1.c1cc[n+](OCC2CCCCC2)cc1.c1ccc(CO[n+]2ccccc2)cc1.c1ccc(O[n+]2ccccc2)cc1
InChIInChI=1S/C13H14NO.2C13H22NO.C12H16NO2.C12H10NO2.C12H18NO.C12H12NO.C11H10NO.C7H10NO.C6H8NO/c1-12-7-5-6-10-14(12)15-11-13-8-3-2-4-9-13;1-3-5-9-13(4-2)12-15-14-10-7-6-8-11-14;1-2-3-4-5-6-10-13-15-14-11-8-7-9-12-14;2*14-12(11-7-3-1-4-8-11)15-13-9-5-2-6-10-13;2*1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-7-5-3-4-6-8(7)9-2;1-8-7-5-3-2-4-6-7/h2-10H,11H2,1H3;6-8,10-11,13H,3-5,9,12H2,1-2H3;7-9,11-12H,2-6,10,13H2,1H3;2,5-6,9-11H,1,3-4,7-8H2;1-10H;2,5-6,9-10,12H,1,3-4,7-8,11H2;1-10H,11H2;1-10H;3-6H,1-2H3;2-6H,1H3/q10*+1
InChIKeyFYGRWVQPNUQMEX-UHFFFAOYSA-N
XLogP15.82
TPSA165.24 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001808.41
LogP ≤ 515.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-(cyclohexylmethoxy)pyridin-1-ium;1-(2-ethylhexoxy)pyridin-1-ium;1-methoxy-2-methylpyridin-1-ium;1-methoxypyridin-1-ium;2-methyl-1-phenylmethoxypyridin-1-ium;1-octoxypyridin-1-ium;1-phenoxypyridin-1-ium;1-phenylmethoxypyridin-1-ium;pyridin-1-ium-1-yl benzoate;pyridin-1-ium-1-yl cyclohexanecarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethoxy)pyridin-1-ium;1-(2-ethylhexoxy)pyridin-1-ium;1-methoxy-2-methylpyridin-1-ium;1-methoxypyridin-1-ium;2-methyl-1-phenylmethoxypyridin-1-ium;1-octoxypyridin-1-ium;1-phenoxypyridin-1-ium;1-phenylmethoxypyridin-1-ium;pyridin-1-ium-1-yl benzoate;pyridin-1-ium-1-yl cyclohexanecarboxylate?
The IUPAC name of 1-(cyclohexylmethoxy)pyridin-1-ium;1-(2-ethylhexoxy)pyridin-1-ium;1-methoxy-2-methylpyridin-1-ium;1-methoxypyridin-1-ium;2-methyl-1-phenylmethoxypyridin-1-ium;1-octoxypyridin-1-ium;1-phenoxypyridin-1-ium;1-phenylmethoxypyridin-1-ium;pyridin-1-ium-1-yl benzoate;pyridin-1-ium-1-yl cyclohexanecarboxylate (CID 158178366) is 1-(cyclohexylmethoxy)pyridin-1-ium;1-(2-ethylhexoxy)pyridin-1-ium;1-methoxy-2-methylpyridin-1-ium;1-methoxypyridin-1-ium;2-methyl-1-phenylmethoxypyridin-1-ium;1-octoxypyridin-1-ium;1-phenoxypyridin-1-ium;1-phenylmethoxypyridin-1-ium;pyridin-1-ium-1-yl benzoate;pyridin-1-ium-1-yl cyclohexanecarboxylate.
What is the SMILES notation for 1-(cyclohexylmethoxy)pyridin-1-ium;1-(2-ethylhexoxy)pyridin-1-ium;1-methoxy-2-methylpyridin-1-ium;1-methoxypyridin-1-ium;2-methyl-1-phenylmethoxypyridin-1-ium;1-octoxypyridin-1-ium;1-phenoxypyridin-1-ium;1-phenylmethoxypyridin-1-ium;pyridin-1-ium-1-yl benzoate;pyridin-1-ium-1-yl cyclohexanecarboxylate?
The canonical SMILES for 1-(cyclohexylmethoxy)pyridin-1-ium;1-(2-ethylhexoxy)pyridin-1-ium;1-methoxy-2-methylpyridin-1-ium;1-methoxypyridin-1-ium;2-methyl-1-phenylmethoxypyridin-1-ium;1-octoxypyridin-1-ium;1-phenoxypyridin-1-ium;1-phenylmethoxypyridin-1-ium;pyridin-1-ium-1-yl benzoate;pyridin-1-ium-1-yl cyclohexanecarboxylate is CCCCC(CC)CO[n+]1ccccc1.CCCCCCCCO[n+]1ccccc1.CO[n+]1ccccc1.CO[n+]1ccccc1C.Cc1cccc[n+]1OCc1ccccc1.O=C(O[n+]1ccccc1)C1CCCCC1.O=C(O[n+]1ccccc1)c1ccccc1.c1cc[n+](OCC2CCCCC2)cc1.c1ccc(CO[n+]2ccccc2)cc1.c1ccc(O[n+]2ccccc2)cc1.
What is the InChIKey of 1-(cyclohexylmethoxy)pyridin-1-ium;1-(2-ethylhexoxy)pyridin-1-ium;1-methoxy-2-methylpyridin-1-ium;1-methoxypyridin-1-ium;2-methyl-1-phenylmethoxypyridin-1-ium;1-octoxypyridin-1-ium;1-phenoxypyridin-1-ium;1-phenylmethoxypyridin-1-ium;pyridin-1-ium-1-yl benzoate;pyridin-1-ium-1-yl cyclohexanecarboxylate?
The InChIKey is FYGRWVQPNUQMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14NO.2C13H22NO.C12H16NO2.C12H10NO2.C12H18NO.C12H12NO.C11H10NO.C7H10NO.C6H8NO/c1-12-7-5-6-10-14(12)15-11-13-8-3-2-4-9-13;1-3-5-9-13(4-2)12-15-14-10-7-6-8-11-14;1-2-3-4-5-6-10-13-15-14-11-8-7-9-12-14;2*14-12(11-7-3-1-4-8-11)15-13-9-5-2-6-10-13;2*1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-7-5-3-4-6-8(7)9-2;1-8-7-5-3-2-4-6-7/h2-10H,11H2,1H3;6-8,10-11,13H,3-5,9,12H2,1-2H3;7-9,11-12H,2-6,10,13H2,1H3;2,5-6,9-11H,1,3-4,7-8H2;1-10H;2,5-6,9-10,12H,1,3-4,7-8,11H2;1-10H,11H2;1-10H;3-6H,1-2H3;2-6H,1H3/q10*+1.
What are the key properties of 1-(cyclohexylmethoxy)pyridin-1-ium;1-(2-ethylhexoxy)pyridin-1-ium;1-methoxy-2-methylpyridin-1-ium;1-methoxypyridin-1-ium;2-methyl-1-phenylmethoxypyridin-1-ium;1-octoxypyridin-1-ium;1-phenoxypyridin-1-ium;1-phenylmethoxypyridin-1-ium;pyridin-1-ium-1-yl benzoate;pyridin-1-ium-1-yl cyclohexanecarboxylate?
1-(cyclohexylmethoxy)pyridin-1-ium;1-(2-ethylhexoxy)pyridin-1-ium;1-methoxy-2-methylpyridin-1-ium;1-methoxypyridin-1-ium;2-methyl-1-phenylmethoxypyridin-1-ium;1-octoxypyridin-1-ium;1-phenoxypyridin-1-ium;1-phenylmethoxypyridin-1-ium;pyridin-1-ium-1-yl benzoate;pyridin-1-ium-1-yl cyclohexanecarboxylate has a molecular weight of 1808.41 g/mol, XLogP of 15.82, 32 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethoxy)pyridin-1-ium;1-(2-ethylhexoxy)pyridin-1-ium;1-methoxy-2-methylpyridin-1-ium;1-methoxypyridin-1-ium;2-methyl-1-phenylmethoxypyridin-1-ium;1-octoxypyridin-1-ium;1-phenoxypyridin-1-ium;1-phenylmethoxypyridin-1-ium;pyridin-1-ium-1-yl benzoate;pyridin-1-ium-1-yl cyclohexanecarboxylate is sourced from PubChem (CID 158178366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).