4-decylmorpholine;2-(2,4-difluorophenoxy)-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;N-ethyl-N-nonylaniline;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;heptakis(propane-2-thiol);tetradecahydrate

C136H256F2N6O23S8 — CID 158284000

About 4-decylmorpholine;2-(2,4-difluorophenoxy)-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;N-ethyl-N-nonylaniline;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;heptakis(propane-2-thiol);tetradecahydrate

4-decylmorpholine;2-(2,4-difluorophenoxy)-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;N-ethyl-N-nonylaniline;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;heptakis(propane-2-thiol);tetradecahydrate (PubChem CID 158284000) has the molecular formula C136H256F2N6O23S8 and a molecular weight of 2638.09 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;N-ethyl-N-nonylaniline;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;heptakis(propane-2-thiol);tetradecahydrate.

Molecular Properties

• Compound Name: 4-decylmorpholine;2-(2,4-difluorophenoxy)-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;N-ethyl-N-nonylaniline;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;heptakis(propane-2-thiol);tetradecahydrate
• PubChem CID: 158284000
• Molecular Formula: C136H256F2N6O23S8
• Molecular Weight: 2638.09 g/mol
• Exact Mass: 2635.68
• IUPAC Name: 4-decylmorpholine;2-(2,4-difluorophenoxy)-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;N-ethyl-N-nonylaniline;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;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.CCCCCCCCCN(CC)c1ccccc1.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.O.O
• InChI: InChI=1S/C20H23N.C18H21F2NO.C17H29N.C17H28O2.C15H22O4S.C14H20N2O.C14H29NO.7C3H8S.14H2O/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;1-3-5-6-7-8-9-13-16-18(4-2)17-14-11-10-12-15-17;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;;;;;;;;;;;;;;/h7-10,12-15H,2-6,11H2,1H3;7,9-13H,2-6,8H2,1H3;10-12,14-15H,3-9,13,16H2,1-2H3;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: IADRSYABPXZMCT-UHFFFAOYSA-N
• XLogP: 31.03
• TPSA: 604.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 58
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2638.09
LogP ≤ 5	31.03
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-difluorophenoxy)-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;N-ethyl-N-nonylaniline;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;heptakis(propane-2-thiol);tetradecahydrate?

The IUPAC name of 4-decylmorpholine;2-(2,4-difluorophenoxy)-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;N-ethyl-N-nonylaniline;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;heptakis(propane-2-thiol);tetradecahydrate (CID 158284000) is 4-decylmorpholine;2-(2,4-difluorophenoxy)-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;N-ethyl-N-nonylaniline;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;heptakis(propane-2-thiol);tetradecahydrate.

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;N-ethyl-N-nonylaniline;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;heptakis(propane-2-thiol);tetradecahydrate?

The canonical SMILES for 4-decylmorpholine;2-(2,4-difluorophenoxy)-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;N-ethyl-N-nonylaniline;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;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.CCCCCCCCCN(CC)c1ccccc1.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.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;N-ethyl-N-nonylaniline;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;heptakis(propane-2-thiol);tetradecahydrate?

The InChIKey is IADRSYABPXZMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N.C18H21F2NO.C17H29N.C17H28O2.C15H22O4S.C14H20N2O.C14H29NO.7C3H8S.14H2O/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;1-3-5-6-7-8-9-13-16-18(4-2)17-14-11-10-12-15-17;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;;;;;;;;;;;;;;/h7-10,12-15H,2-6,11H2,1H3;7,9-13H,2-6,8H2,1H3;10-12,14-15H,3-9,13,16H2,1-2H3;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-difluorophenoxy)-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;N-ethyl-N-nonylaniline;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;heptakis(propane-2-thiol);tetradecahydrate?

4-decylmorpholine;2-(2,4-difluorophenoxy)-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;N-ethyl-N-nonylaniline;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;heptakis(propane-2-thiol);tetradecahydrate has a molecular weight of 2638.09 g/mol, XLogP of 31.03, 58 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-difluorophenoxy)-3-heptylpyridine;1,2-dimethoxy-4-nonylbenzene;dimethyl 4-heptylthiophene-2,3-dicarboxylate;N-ethyl-N-nonylaniline;3-(furan-2-yl)-5-heptyl-1H-pyrazole;9-heptylacridine;heptakis(propane-2-thiol);tetradecahydrate is sourced from PubChem (CID 158284000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).