1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thian-1-ium-1-yl)propan-1-one;3-cyclopentyl-3-fluorobutan-2-one;1-(2-fluoro-4-methoxybutan-2-yl)sulfonyladamantane;(2-fluoro-3-methylbutan-2-yl)cyclohexane;2-fluoro-2-methyl-1-piperidin-1-ylpentan-1-one;4-fluoro-2,4,5-trimethylhexan-3-one;methane;bis(1-(4-methoxynaphthalen-1-yl)thiolan-1-ium);propan-2-yl 2-fluoro-4-methoxy-2-methylbutanoate

C178H269F6NO19S7+6 — CID 159368563

About 1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thian-1-ium-1-yl)propan-1-one;3-cyclopentyl-3-fluorobutan-2-one;1-(2-fluoro-4-methoxybutan-2-yl)sulfonyladamantane;(2-fluoro-3-methylbutan-2-yl)cyclohexane;2-fluoro-2-methyl-1-piperidin-1-ylpentan-1-one;4-fluoro-2,4,5-trimethylhexan-3-one;methane;bis(1-(4-methoxynaphthalen-1-yl)thiolan-1-ium);propan-2-yl 2-fluoro-4-methoxy-2-methylbutanoate

1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thian-1-ium-1-yl)propan-1-one;3-cyclopentyl-3-fluorobutan-2-one;1-(2-fluoro-4-methoxybutan-2-yl)sulfonyladamantane;(2-fluoro-3-methylbutan-2-yl)cyclohexane;2-fluoro-2-methyl-1-piperidin-1-ylpentan-1-one;4-fluoro-2,4,5-trimethylhexan-3-one;methane;bis(1-(4-methoxynaphthalen-1-yl)thiolan-1-ium);propan-2-yl 2-fluoro-4-methoxy-2-methylbutanoate (PubChem CID 159368563) has the molecular formula C178H269F6NO19S7+6 and a molecular weight of 3065.55 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thian-1-ium-1-yl)propan-1-one;3-cyclopentyl-3-fluorobutan-2-one;1-(2-fluoro-4-methoxybutan-2-yl)sulfonyladamantane;(2-fluoro-3-methylbutan-2-yl)cyclohexane;2-fluoro-2-methyl-1-piperidin-1-ylpentan-1-one;4-fluoro-2,4,5-trimethylhexan-3-one;methane;bis(1-(4-methoxynaphthalen-1-yl)thiolan-1-ium);propan-2-yl 2-fluoro-4-methoxy-2-methylbutanoate.

Molecular Properties

• Compound Name: 1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thian-1-ium-1-yl)propan-1-one;3-cyclopentyl-3-fluorobutan-2-one;1-(2-fluoro-4-methoxybutan-2-yl)sulfonyladamantane;(2-fluoro-3-methylbutan-2-yl)cyclohexane;2-fluoro-2-methyl-1-piperidin-1-ylpentan-1-one;4-fluoro-2,4,5-trimethylhexan-3-one;methane;bis(1-(4-methoxynaphthalen-1-yl)thiolan-1-ium);propan-2-yl 2-fluoro-4-methoxy-2-methylbutanoate
• PubChem CID: 159368563
• Molecular Formula: C178H269F6NO19S7+6
• Molecular Weight: 3065.55 g/mol
• Exact Mass: 3062.80
• IUPAC Name: 1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thian-1-ium-1-yl)propan-1-one;3-cyclopentyl-3-fluorobutan-2-one;1-(2-fluoro-4-methoxybutan-2-yl)sulfonyladamantane;(2-fluoro-3-methylbutan-2-yl)cyclohexane;2-fluoro-2-methyl-1-piperidin-1-ylpentan-1-one;4-fluoro-2,4,5-trimethylhexan-3-one;methane;bis(1-(4-methoxynaphthalen-1-yl)thiolan-1-ium);propan-2-yl 2-fluoro-4-methoxy-2-methylbutanoate
• SMILES: C.CC(=O)C(C)(F)C1CCCC1.CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCCC1.CC(C)C(=O)C(C)(F)C(C)C.CC(C)C(C)(F)C1CCCCC1.CCCC(C)(F)C(=O)N1CCCCC1.CCCCOc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.COCCC(C)(F)C(=O)OC(C)C.COCCC(C)(F)S(=O)(=O)C12CC3CC(CC(C3)C1)C2.COc1ccc([S+]2CCCC2)c2ccccc12.COc1ccc([S+]2CCCC2)c2ccccc12.c1ccc2c([S+]3CCOCC3)ccc(OCC3CCCCC3)c2c1.c1ccc2c([S+]3CCOCC3)ccc(OCC3CCCCC3)c2c1
• InChI: InChI=1S/2C21H27O2S.C21H31OS.C20H31O3S.C15H25FO3S.2C15H17OS.C11H20FNO.C11H21F.C9H17FO3.C9H15FO.C9H17FO.CH4/c2*1-2-6-17(7-3-1)16-23-20-10-11-21(24-14-12-22-13-15-24)19-9-5-4-8-18(19)20;1-21(2,23-15-7-4-8-16-23)20(22)19-13-11-18(12-14-19)17-9-5-3-6-10-17;1-5-6-11-23-17-9-7-16(8-10-17)18(21)19(20(2,3)4)24-14-12-22-13-15-24;1-14(16,3-4-19-2)20(17,18)15-8-11-5-12(9-15)7-13(6-11)10-15;2*1-16-14-8-9-15(17-10-4-5-11-17)13-7-3-2-6-12(13)14;1-3-7-11(2,12)10(14)13-8-5-4-6-9-13;1-9(2)11(3,12)10-7-5-4-6-8-10;1-7(2)13-8(11)9(3,10)5-6-12-4;1-7(11)9(2,10)8-5-3-4-6-8;1-6(2)8(11)9(5,10)7(3)4;/h2*4-5,8-11,17H,1-3,6-7,12-16H2;11-14,17H,3-10,15-16H2,1-2H3;7-10,19H,5-6,11-15H2,1-4H3;11-13H,3-10H2,1-2H3;2*2-3,6-9H,4-5,10-11H2,1H3;3-9H2,1-2H3;9-10H,4-8H2,1-3H3;7H,5-6H2,1-4H3;8H,3-6H2,1-2H3;6-7H,1-5H3;1H4/q4*+1;;2*+1
• InChIKey: LJLDLVVMKBWJTH-UHFFFAOYSA-N
• XLogP: 43.46
• TPSA: 241.33 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 43
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3065.55
LogP ≤ 5	43.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thian-1-ium-1-yl)propan-1-one;3-cyclopentyl-3-fluorobutan-2-one;1-(2-fluoro-4-methoxybutan-2-yl)sulfonyladamantane;(2-fluoro-3-methylbutan-2-yl)cyclohexane;2-fluoro-2-methyl-1-piperidin-1-ylpentan-1-one;4-fluoro-2,4,5-trimethylhexan-3-one;methane;bis(1-(4-methoxynaphthalen-1-yl)thiolan-1-ium);propan-2-yl 2-fluoro-4-methoxy-2-methylbutanoate?

The IUPAC name of 1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thian-1-ium-1-yl)propan-1-one;3-cyclopentyl-3-fluorobutan-2-one;1-(2-fluoro-4-methoxybutan-2-yl)sulfonyladamantane;(2-fluoro-3-methylbutan-2-yl)cyclohexane;2-fluoro-2-methyl-1-piperidin-1-ylpentan-1-one;4-fluoro-2,4,5-trimethylhexan-3-one;methane;bis(1-(4-methoxynaphthalen-1-yl)thiolan-1-ium);propan-2-yl 2-fluoro-4-methoxy-2-methylbutanoate (CID 159368563) is 1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thian-1-ium-1-yl)propan-1-one;3-cyclopentyl-3-fluorobutan-2-one;1-(2-fluoro-4-methoxybutan-2-yl)sulfonyladamantane;(2-fluoro-3-methylbutan-2-yl)cyclohexane;2-fluoro-2-methyl-1-piperidin-1-ylpentan-1-one;4-fluoro-2,4,5-trimethylhexan-3-one;methane;bis(1-(4-methoxynaphthalen-1-yl)thiolan-1-ium);propan-2-yl 2-fluoro-4-methoxy-2-methylbutanoate.

What is the SMILES notation for 1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thian-1-ium-1-yl)propan-1-one;3-cyclopentyl-3-fluorobutan-2-one;1-(2-fluoro-4-methoxybutan-2-yl)sulfonyladamantane;(2-fluoro-3-methylbutan-2-yl)cyclohexane;2-fluoro-2-methyl-1-piperidin-1-ylpentan-1-one;4-fluoro-2,4,5-trimethylhexan-3-one;methane;bis(1-(4-methoxynaphthalen-1-yl)thiolan-1-ium);propan-2-yl 2-fluoro-4-methoxy-2-methylbutanoate?

The canonical SMILES for 1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thian-1-ium-1-yl)propan-1-one;3-cyclopentyl-3-fluorobutan-2-one;1-(2-fluoro-4-methoxybutan-2-yl)sulfonyladamantane;(2-fluoro-3-methylbutan-2-yl)cyclohexane;2-fluoro-2-methyl-1-piperidin-1-ylpentan-1-one;4-fluoro-2,4,5-trimethylhexan-3-one;methane;bis(1-(4-methoxynaphthalen-1-yl)thiolan-1-ium);propan-2-yl 2-fluoro-4-methoxy-2-methylbutanoate is C.CC(=O)C(C)(F)C1CCCC1.CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCCC1.CC(C)C(=O)C(C)(F)C(C)C.CC(C)C(C)(F)C1CCCCC1.CCCC(C)(F)C(=O)N1CCCCC1.CCCCOc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.COCCC(C)(F)C(=O)OC(C)C.COCCC(C)(F)S(=O)(=O)C12CC3CC(CC(C3)C1)C2.COc1ccc([S+]2CCCC2)c2ccccc12.COc1ccc([S+]2CCCC2)c2ccccc12.c1ccc2c([S+]3CCOCC3)ccc(OCC3CCCCC3)c2c1.c1ccc2c([S+]3CCOCC3)ccc(OCC3CCCCC3)c2c1.

What is the InChIKey of 1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thian-1-ium-1-yl)propan-1-one;3-cyclopentyl-3-fluorobutan-2-one;1-(2-fluoro-4-methoxybutan-2-yl)sulfonyladamantane;(2-fluoro-3-methylbutan-2-yl)cyclohexane;2-fluoro-2-methyl-1-piperidin-1-ylpentan-1-one;4-fluoro-2,4,5-trimethylhexan-3-one;methane;bis(1-(4-methoxynaphthalen-1-yl)thiolan-1-ium);propan-2-yl 2-fluoro-4-methoxy-2-methylbutanoate?

The InChIKey is LJLDLVVMKBWJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H27O2S.C21H31OS.C20H31O3S.C15H25FO3S.2C15H17OS.C11H20FNO.C11H21F.C9H17FO3.C9H15FO.C9H17FO.CH4/c2*1-2-6-17(7-3-1)16-23-20-10-11-21(24-14-12-22-13-15-24)19-9-5-4-8-18(19)20;1-21(2,23-15-7-4-8-16-23)20(22)19-13-11-18(12-14-19)17-9-5-3-6-10-17;1-5-6-11-23-17-9-7-16(8-10-17)18(21)19(20(2,3)4)24-14-12-22-13-15-24;1-14(16,3-4-19-2)20(17,18)15-8-11-5-12(9-15)7-13(6-11)10-15;2*1-16-14-8-9-15(17-10-4-5-11-17)13-7-3-2-6-12(13)14;1-3-7-11(2,12)10(14)13-8-5-4-6-9-13;1-9(2)11(3,12)10-7-5-4-6-8-10;1-7(2)13-8(11)9(3,10)5-6-12-4;1-7(11)9(2,10)8-5-3-4-6-8;1-6(2)8(11)9(5,10)7(3)4;/h2*4-5,8-11,17H,1-3,6-7,12-16H2;11-14,17H,3-10,15-16H2,1-2H3;7-10,19H,5-6,11-15H2,1-4H3;11-13H,3-10H2,1-2H3;2*2-3,6-9H,4-5,10-11H2,1H3;3-9H2,1-2H3;9-10H,4-8H2,1-3H3;7H,5-6H2,1-4H3;8H,3-6H2,1-2H3;6-7H,1-5H3;1H4/q4*+1;;2*+1;;;;;;.

What are the key properties of 1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thian-1-ium-1-yl)propan-1-one;3-cyclopentyl-3-fluorobutan-2-one;1-(2-fluoro-4-methoxybutan-2-yl)sulfonyladamantane;(2-fluoro-3-methylbutan-2-yl)cyclohexane;2-fluoro-2-methyl-1-piperidin-1-ylpentan-1-one;4-fluoro-2,4,5-trimethylhexan-3-one;methane;bis(1-(4-methoxynaphthalen-1-yl)thiolan-1-ium);propan-2-yl 2-fluoro-4-methoxy-2-methylbutanoate?

1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thian-1-ium-1-yl)propan-1-one;3-cyclopentyl-3-fluorobutan-2-one;1-(2-fluoro-4-methoxybutan-2-yl)sulfonyladamantane;(2-fluoro-3-methylbutan-2-yl)cyclohexane;2-fluoro-2-methyl-1-piperidin-1-ylpentan-1-one;4-fluoro-2,4,5-trimethylhexan-3-one;methane;bis(1-(4-methoxynaphthalen-1-yl)thiolan-1-ium);propan-2-yl 2-fluoro-4-methoxy-2-methylbutanoate has a molecular weight of 3065.55 g/mol, XLogP of 43.46, 43 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thian-1-ium-1-yl)propan-1-one;3-cyclopentyl-3-fluorobutan-2-one;1-(2-fluoro-4-methoxybutan-2-yl)sulfonyladamantane;(2-fluoro-3-methylbutan-2-yl)cyclohexane;2-fluoro-2-methyl-1-piperidin-1-ylpentan-1-one;4-fluoro-2,4,5-trimethylhexan-3-one;methane;bis(1-(4-methoxynaphthalen-1-yl)thiolan-1-ium);propan-2-yl 2-fluoro-4-methoxy-2-methylbutanoate is sourced from PubChem (CID 159368563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).