4-decylmorpholine;2-(2,4-difluorophenoxy)-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;hexakis(2-methylpropane-2-thiol);dodecahydrate

C122H227F2N5O21S7 — CID 159209786

About 4-decylmorpholine;2-(2,4-difluorophenoxy)-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;hexakis(2-methylpropane-2-thiol);dodecahydrate

4-decylmorpholine;2-(2,4-difluorophenoxy)-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;hexakis(2-methylpropane-2-thiol);dodecahydrate (PubChem CID 159209786) has the molecular formula C122H227F2N5O21S7 and a molecular weight of 2362.64 g/mol. Its IUPAC name is 4-decylmorpholine;2-(2,4-difluorophenoxy)-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;hexakis(2-methylpropane-2-thiol);dodecahydrate.

Molecular Properties

• Compound Name: 4-decylmorpholine;2-(2,4-difluorophenoxy)-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;hexakis(2-methylpropane-2-thiol);dodecahydrate
• PubChem CID: 159209786
• Molecular Formula: C122H227F2N5O21S7
• Molecular Weight: 2362.64 g/mol
• Exact Mass: 2360.49
• IUPAC Name: 4-decylmorpholine;2-(2,4-difluorophenoxy)-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;hexakis(2-methylpropane-2-thiol);dodecahydrate
• SMILES: CC(C)(C)S.CC(C)(C)S.CC(C)(C)S.CC(C)(C)S.CC(C)(C)S.CC(C)(C)S.CCCCCCCCCCN1CCOCC1.CCCCCCCCCc1ccc(OC)c(OC)c1.CCCCCCCc1c2ccccc2nc2ccccc12.CCCCCCCc1cc(-c2ccco2)n[nH]1.CCCCCCCc1cccnc1Oc1ccc(F)cc1F.CCCCCCCc1csc(C(=O)OC)c1C(=O)OC.O.O.O.O.O.O.O.O.O.O.O.O
• InChI: InChI=1S/C20H23N.C18H21F2NO.C17H28O2.C15H22O4S.C14H20N2O.C14H29NO.6C4H10S.12H2O/c1-2-3-4-5-6-11-16-17-12-7-9-14-19(17)21-20-15-10-8-13-18(16)20;1-2-3-4-5-6-8-14-9-7-12-21-18(14)22-17-11-10-15(19)13-16(17)20;1-4-5-6-7-8-9-10-11-15-12-13-16(18-2)17(14-15)19-3;1-4-5-6-7-8-9-11-10-20-13(15(17)19-3)12(11)14(16)18-2;1-2-3-4-5-6-8-12-11-13(16-15-12)14-9-7-10-17-14;1-2-3-4-5-6-7-8-9-10-15-11-13-16-14-12-15;6*1-4(2,3)5;;;;;;;;;;;;/h7-10,12-15H,2-6,11H2,1H3;7,9-13H,2-6,8H2,1H3;12-14H,4-11H2,1-3H3;10H,4-9H2,1-3H3;7,9-11H,2-6,8H2,1H3,(H,15,16);2-14H2,1H3;6*5H,1-3H3;12*1H2
• InChIKey: CHKVFTZRPMTBIB-UHFFFAOYSA-N
• XLogP: 28.43
• TPSA: 538.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 48
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2362.64
LogP ≤ 5	28.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-decylmorpholine;2-(2,4-difluorophenoxy)-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;hexakis(2-methylpropane-2-thiol);dodecahydrate?

The IUPAC name of 4-decylmorpholine;2-(2,4-difluorophenoxy)-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;hexakis(2-methylpropane-2-thiol);dodecahydrate (CID 159209786) is 4-decylmorpholine;2-(2,4-difluorophenoxy)-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;hexakis(2-methylpropane-2-thiol);dodecahydrate.

What is the SMILES notation for 4-decylmorpholine;2-(2,4-difluorophenoxy)-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;hexakis(2-methylpropane-2-thiol);dodecahydrate?

The canonical SMILES for 4-decylmorpholine;2-(2,4-difluorophenoxy)-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;hexakis(2-methylpropane-2-thiol);dodecahydrate is CC(C)(C)S.CC(C)(C)S.CC(C)(C)S.CC(C)(C)S.CC(C)(C)S.CC(C)(C)S.CCCCCCCCCCN1CCOCC1.CCCCCCCCCc1ccc(OC)c(OC)c1.CCCCCCCc1c2ccccc2nc2ccccc12.CCCCCCCc1cc(-c2ccco2)n[nH]1.CCCCCCCc1cccnc1Oc1ccc(F)cc1F.CCCCCCCc1csc(C(=O)OC)c1C(=O)OC.O.O.O.O.O.O.O.O.O.O.O.O.

What is the InChIKey of 4-decylmorpholine;2-(2,4-difluorophenoxy)-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;hexakis(2-methylpropane-2-thiol);dodecahydrate?

The InChIKey is CHKVFTZRPMTBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N.C18H21F2NO.C17H28O2.C15H22O4S.C14H20N2O.C14H29NO.6C4H10S.12H2O/c1-2-3-4-5-6-11-16-17-12-7-9-14-19(17)21-20-15-10-8-13-18(16)20;1-2-3-4-5-6-8-14-9-7-12-21-18(14)22-17-11-10-15(19)13-16(17)20;1-4-5-6-7-8-9-10-11-15-12-13-16(18-2)17(14-15)19-3;1-4-5-6-7-8-9-11-10-20-13(15(17)19-3)12(11)14(16)18-2;1-2-3-4-5-6-8-12-11-13(16-15-12)14-9-7-10-17-14;1-2-3-4-5-6-7-8-9-10-15-11-13-16-14-12-15;6*1-4(2,3)5;;;;;;;;;;;;/h7-10,12-15H,2-6,11H2,1H3;7,9-13H,2-6,8H2,1H3;12-14H,4-11H2,1-3H3;10H,4-9H2,1-3H3;7,9-11H,2-6,8H2,1H3,(H,15,16);2-14H2,1H3;6*5H,1-3H3;12*1H2.

What are the key properties of 4-decylmorpholine;2-(2,4-difluorophenoxy)-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;hexakis(2-methylpropane-2-thiol);dodecahydrate?

4-decylmorpholine;2-(2,4-difluorophenoxy)-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;hexakis(2-methylpropane-2-thiol);dodecahydrate has a molecular weight of 2362.64 g/mol, XLogP of 28.43, 48 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-decylmorpholine;2-(2,4-difluorophenoxy)-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;hexakis(2-methylpropane-2-thiol);dodecahydrate is sourced from PubChem (CID 159209786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).