4-decylmorpholine;2-[(2,4-difluorophenyl)methyl]-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;2-heptyl-4-naphthalen-1-yl-1,3-thiazole;heptakis(propane-2-thiol);tetradecahydrate

C140H252F2N6O22S9 — CID 162198469

About 4-decylmorpholine;2-[(2,4-difluorophenyl)methyl]-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;2-heptyl-4-naphthalen-1-yl-1,3-thiazole;heptakis(propane-2-thiol);tetradecahydrate

4-decylmorpholine;2-[(2,4-difluorophenyl)methyl]-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;2-heptyl-4-naphthalen-1-yl-1,3-thiazole;heptakis(propane-2-thiol);tetradecahydrate (PubChem CID 162198469) has the molecular formula C140H252F2N6O22S9 and a molecular weight of 2698.17 g/mol. Its IUPAC name is 4-decylmorpholine;2-[(2,4-difluorophenyl)methyl]-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;2-heptyl-4-naphthalen-1-yl-1,3-thiazole;heptakis(propane-2-thiol);tetradecahydrate.

Molecular Properties

• Compound Name: 4-decylmorpholine;2-[(2,4-difluorophenyl)methyl]-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;2-heptyl-4-naphthalen-1-yl-1,3-thiazole;heptakis(propane-2-thiol);tetradecahydrate
• PubChem CID: 162198469
• Molecular Formula: C140H252F2N6O22S9
• Molecular Weight: 2698.17 g/mol
• Exact Mass: 2695.62
• IUPAC Name: 4-decylmorpholine;2-[(2,4-difluorophenyl)methyl]-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;2-heptyl-4-naphthalen-1-yl-1,3-thiazole;heptakis(propane-2-thiol);tetradecahydrate
• SMILES: CC(C)S.CC(C)S.CC(C)S.CC(C)S.CC(C)S.CC(C)S.CC(C)S.CCCCCCCCCCN1CCOCC1.CCCCCCCCCc1ccc(OC)c(OC)c1.CCCCCCCc1c2ccccc2nc2ccccc12.CCCCCCCc1cc(-c2ccco2)n[nH]1.CCCCCCCc1cccnc1Cc1ccc(F)cc1F.CCCCCCCc1csc(C(=O)OC)c1C(=O)OC.CCCCCCCc1nc(-c2cccc3ccccc23)cs1.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• InChI: InChI=1S/C20H23NS.C20H23N.C19H23F2N.C17H28O2.C15H22O4S.C14H20N2O.C14H29NO.7C3H8S.14H2O/c1-2-3-4-5-6-14-20-21-19(15-22-20)18-13-9-11-16-10-7-8-12-17(16)18;1-2-3-4-5-6-11-16-17-12-7-9-14-19(17)21-20-15-10-8-13-18(16)20;1-2-3-4-5-6-8-15-9-7-12-22-19(15)13-16-10-11-17(20)14-18(16)21;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;7*1-3(2)4;;;;;;;;;;;;;;/h7-13,15H,2-6,14H2,1H3;7-10,12-15H,2-6,11H2,1H3;7,9-12,14H,2-6,8,13H2,1H3;12-14H,4-11H2,1-3H3;10H,4-9H2,1-3H3;7,9-11H,2-6,8H2,1H3,(H,15,16);2-14H2,1H3;7*3-4H,1-2H3;14*1H2
• InChIKey: GWBFDBKYMHQRTB-UHFFFAOYSA-N
• XLogP: 32.04
• TPSA: 605.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 55
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2698.17
LogP ≤ 5	32.04
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

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-difluorophenyl)methyl]-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;2-heptyl-4-naphthalen-1-yl-1,3-thiazole;heptakis(propane-2-thiol);tetradecahydrate?

The IUPAC name of 4-decylmorpholine;2-[(2,4-difluorophenyl)methyl]-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;2-heptyl-4-naphthalen-1-yl-1,3-thiazole;heptakis(propane-2-thiol);tetradecahydrate (CID 162198469) is 4-decylmorpholine;2-[(2,4-difluorophenyl)methyl]-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;2-heptyl-4-naphthalen-1-yl-1,3-thiazole;heptakis(propane-2-thiol);tetradecahydrate.

What is the SMILES notation for 4-decylmorpholine;2-[(2,4-difluorophenyl)methyl]-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;2-heptyl-4-naphthalen-1-yl-1,3-thiazole;heptakis(propane-2-thiol);tetradecahydrate?

The canonical SMILES for 4-decylmorpholine;2-[(2,4-difluorophenyl)methyl]-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;2-heptyl-4-naphthalen-1-yl-1,3-thiazole;heptakis(propane-2-thiol);tetradecahydrate is CC(C)S.CC(C)S.CC(C)S.CC(C)S.CC(C)S.CC(C)S.CC(C)S.CCCCCCCCCCN1CCOCC1.CCCCCCCCCc1ccc(OC)c(OC)c1.CCCCCCCc1c2ccccc2nc2ccccc12.CCCCCCCc1cc(-c2ccco2)n[nH]1.CCCCCCCc1cccnc1Cc1ccc(F)cc1F.CCCCCCCc1csc(C(=O)OC)c1C(=O)OC.CCCCCCCc1nc(-c2cccc3ccccc23)cs1.O.O.O.O.O.O.O.O.O.O.O.O.O.O.

What is the InChIKey of 4-decylmorpholine;2-[(2,4-difluorophenyl)methyl]-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;2-heptyl-4-naphthalen-1-yl-1,3-thiazole;heptakis(propane-2-thiol);tetradecahydrate?

The InChIKey is GWBFDBKYMHQRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NS.C20H23N.C19H23F2N.C17H28O2.C15H22O4S.C14H20N2O.C14H29NO.7C3H8S.14H2O/c1-2-3-4-5-6-14-20-21-19(15-22-20)18-13-9-11-16-10-7-8-12-17(16)18;1-2-3-4-5-6-11-16-17-12-7-9-14-19(17)21-20-15-10-8-13-18(16)20;1-2-3-4-5-6-8-15-9-7-12-22-19(15)13-16-10-11-17(20)14-18(16)21;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;7*1-3(2)4;;;;;;;;;;;;;;/h7-13,15H,2-6,14H2,1H3;7-10,12-15H,2-6,11H2,1H3;7,9-12,14H,2-6,8,13H2,1H3;12-14H,4-11H2,1-3H3;10H,4-9H2,1-3H3;7,9-11H,2-6,8H2,1H3,(H,15,16);2-14H2,1H3;7*3-4H,1-2H3;14*1H2.

What are the key properties of 4-decylmorpholine;2-[(2,4-difluorophenyl)methyl]-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;2-heptyl-4-naphthalen-1-yl-1,3-thiazole;heptakis(propane-2-thiol);tetradecahydrate?

4-decylmorpholine;2-[(2,4-difluorophenyl)methyl]-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;2-heptyl-4-naphthalen-1-yl-1,3-thiazole;heptakis(propane-2-thiol);tetradecahydrate has a molecular weight of 2698.17 g/mol, XLogP of 32.04, 55 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-decylmorpholine;2-[(2,4-difluorophenyl)methyl]-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;2-heptyl-4-naphthalen-1-yl-1,3-thiazole;heptakis(propane-2-thiol);tetradecahydrate is sourced from PubChem (CID 162198469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).