6-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-1,3-benzoxazole;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;4-[(4-heptylphenyl)methyl]pyridine;5-heptyl-1,2,3-trimethoxybenzene;4-nonylbenzenesulfonamide;heptakis(propane-2-sulfinate);N-propan-2-yl-3-(7-propan-2-ylsulfonylheptyl)benzamide

C149H237F3N5O23S11-7 — CID 158650788

About 6-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-1,3-benzoxazole;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;4-[(4-heptylphenyl)methyl]pyridine;5-heptyl-1,2,3-trimethoxybenzene;4-nonylbenzenesulfonamide;heptakis(propane-2-sulfinate);N-propan-2-yl-3-(7-propan-2-ylsulfonylheptyl)benzamide

6-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-1,3-benzoxazole;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;4-[(4-heptylphenyl)methyl]pyridine;5-heptyl-1,2,3-trimethoxybenzene;4-nonylbenzenesulfonamide;heptakis(propane-2-sulfinate);N-propan-2-yl-3-(7-propan-2-ylsulfonylheptyl)benzamide (PubChem CID 158650788) has the molecular formula C149H237F3N5O23S11-7 and a molecular weight of 2876.28 g/mol. Its IUPAC name is 6-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-1,3-benzoxazole;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;4-[(4-heptylphenyl)methyl]pyridine;5-heptyl-1,2,3-trimethoxybenzene;4-nonylbenzenesulfonamide;heptakis(propane-2-sulfinate);N-propan-2-yl-3-(7-propan-2-ylsulfonylheptyl)benzamide.

Molecular Properties

• Compound Name: 6-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-1,3-benzoxazole;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;4-[(4-heptylphenyl)methyl]pyridine;5-heptyl-1,2,3-trimethoxybenzene;4-nonylbenzenesulfonamide;heptakis(propane-2-sulfinate);N-propan-2-yl-3-(7-propan-2-ylsulfonylheptyl)benzamide
• PubChem CID: 158650788
• Molecular Formula: C149H237F3N5O23S11-7
• Molecular Weight: 2876.28 g/mol
• Exact Mass: 2873.44
• IUPAC Name: 6-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-1,3-benzoxazole;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;4-[(4-heptylphenyl)methyl]pyridine;5-heptyl-1,2,3-trimethoxybenzene;4-nonylbenzenesulfonamide;heptakis(propane-2-sulfinate);N-propan-2-yl-3-(7-propan-2-ylsulfonylheptyl)benzamide
• SMILES: CC(C)NC(=O)c1cccc(CCCCCCCS(=O)(=O)C(C)C)c1.CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CCCCCCCCCc1ccc(S(N)(=O)=O)cc1.CCCCCCCc1cc(OC)c(OC)c(OC)c1.CCCCCCCc1ccc(C(F)(F)F)cc1C.CCCCCCCc1ccc(Cc2ccncc2)cc1.CCCCCCCc1ccc2ncsc2c1.CCCCCCCc1ccc2ocnc2c1.CCCCCCCc1ccc2sccc2c1
• InChI: InChI=1S/C20H33NO3S.C19H25N.C16H26O3.C15H21F3.C15H25NO2S.C15H20S.C14H19NO.C14H19NS.7C3H8O2S/c1-16(2)21-20(22)19-13-10-12-18(15-19)11-8-6-5-7-9-14-25(23,24)17(3)4;1-2-3-4-5-6-7-17-8-10-18(11-9-17)16-19-12-14-20-15-13-19;1-5-6-7-8-9-10-13-11-14(17-2)16(19-4)15(12-13)18-3;1-3-4-5-6-7-8-13-9-10-14(11-12(13)2)15(16,17)18;1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)19(16,17)18;1-2-3-4-5-6-7-13-8-9-15-14(12-13)10-11-16-15;1-2-3-4-5-6-7-12-8-9-14-13(10-12)15-11-16-14;1-2-3-4-5-6-7-12-8-9-13-14(10-12)16-11-15-13;7*1-3(2)6(4)5/h10,12-13,15-17H,5-9,11,14H2,1-4H3,(H,21,22);8-15H,2-7,16H2,1H3;11-12H,5-10H2,1-4H3;9-11H,3-8H2,1-2H3;10-13H,2-9H2,1H3,(H2,16,17,18);8-12H,2-7H2,1H3;2*8-11H,2-7H2,1H3;7*3H,1-2H3,(H,4,5)/p-7
• InChIKey: WUHYCHUZNVLJOU-UHFFFAOYSA-G
• XLogP: 39.19
• TPSA: 483.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 68
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2876.28
LogP ≤ 5	39.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-1,3-benzoxazole;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;4-[(4-heptylphenyl)methyl]pyridine;5-heptyl-1,2,3-trimethoxybenzene;4-nonylbenzenesulfonamide;heptakis(propane-2-sulfinate);N-propan-2-yl-3-(7-propan-2-ylsulfonylheptyl)benzamide?

The IUPAC name of 6-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-1,3-benzoxazole;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;4-[(4-heptylphenyl)methyl]pyridine;5-heptyl-1,2,3-trimethoxybenzene;4-nonylbenzenesulfonamide;heptakis(propane-2-sulfinate);N-propan-2-yl-3-(7-propan-2-ylsulfonylheptyl)benzamide (CID 158650788) is 6-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-1,3-benzoxazole;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;4-[(4-heptylphenyl)methyl]pyridine;5-heptyl-1,2,3-trimethoxybenzene;4-nonylbenzenesulfonamide;heptakis(propane-2-sulfinate);N-propan-2-yl-3-(7-propan-2-ylsulfonylheptyl)benzamide.

What is the SMILES notation for 6-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-1,3-benzoxazole;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;4-[(4-heptylphenyl)methyl]pyridine;5-heptyl-1,2,3-trimethoxybenzene;4-nonylbenzenesulfonamide;heptakis(propane-2-sulfinate);N-propan-2-yl-3-(7-propan-2-ylsulfonylheptyl)benzamide?

The canonical SMILES for 6-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-1,3-benzoxazole;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;4-[(4-heptylphenyl)methyl]pyridine;5-heptyl-1,2,3-trimethoxybenzene;4-nonylbenzenesulfonamide;heptakis(propane-2-sulfinate);N-propan-2-yl-3-(7-propan-2-ylsulfonylheptyl)benzamide is CC(C)NC(=O)c1cccc(CCCCCCCS(=O)(=O)C(C)C)c1.CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CCCCCCCCCc1ccc(S(N)(=O)=O)cc1.CCCCCCCc1cc(OC)c(OC)c(OC)c1.CCCCCCCc1ccc(C(F)(F)F)cc1C.CCCCCCCc1ccc(Cc2ccncc2)cc1.CCCCCCCc1ccc2ncsc2c1.CCCCCCCc1ccc2ocnc2c1.CCCCCCCc1ccc2sccc2c1.

What is the InChIKey of 6-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-1,3-benzoxazole;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;4-[(4-heptylphenyl)methyl]pyridine;5-heptyl-1,2,3-trimethoxybenzene;4-nonylbenzenesulfonamide;heptakis(propane-2-sulfinate);N-propan-2-yl-3-(7-propan-2-ylsulfonylheptyl)benzamide?

The InChIKey is WUHYCHUZNVLJOU-UHFFFAOYSA-G. The full InChI is InChI=1S/C20H33NO3S.C19H25N.C16H26O3.C15H21F3.C15H25NO2S.C15H20S.C14H19NO.C14H19NS.7C3H8O2S/c1-16(2)21-20(22)19-13-10-12-18(15-19)11-8-6-5-7-9-14-25(23,24)17(3)4;1-2-3-4-5-6-7-17-8-10-18(11-9-17)16-19-12-14-20-15-13-19;1-5-6-7-8-9-10-13-11-14(17-2)16(19-4)15(12-13)18-3;1-3-4-5-6-7-8-13-9-10-14(11-12(13)2)15(16,17)18;1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)19(16,17)18;1-2-3-4-5-6-7-13-8-9-15-14(12-13)10-11-16-15;1-2-3-4-5-6-7-12-8-9-14-13(10-12)15-11-16-14;1-2-3-4-5-6-7-12-8-9-13-14(10-12)16-11-15-13;7*1-3(2)6(4)5/h10,12-13,15-17H,5-9,11,14H2,1-4H3,(H,21,22);8-15H,2-7,16H2,1H3;11-12H,5-10H2,1-4H3;9-11H,3-8H2,1-2H3;10-13H,2-9H2,1H3,(H2,16,17,18);8-12H,2-7H2,1H3;2*8-11H,2-7H2,1H3;7*3H,1-2H3,(H,4,5)/p-7.

What are the key properties of 6-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-1,3-benzoxazole;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;4-[(4-heptylphenyl)methyl]pyridine;5-heptyl-1,2,3-trimethoxybenzene;4-nonylbenzenesulfonamide;heptakis(propane-2-sulfinate);N-propan-2-yl-3-(7-propan-2-ylsulfonylheptyl)benzamide?

6-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-1,3-benzoxazole;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;4-[(4-heptylphenyl)methyl]pyridine;5-heptyl-1,2,3-trimethoxybenzene;4-nonylbenzenesulfonamide;heptakis(propane-2-sulfinate);N-propan-2-yl-3-(7-propan-2-ylsulfonylheptyl)benzamide has a molecular weight of 2876.28 g/mol, XLogP of 39.19, 68 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 6-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-1,3-benzoxazole;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;4-[(4-heptylphenyl)methyl]pyridine;5-heptyl-1,2,3-trimethoxybenzene;4-nonylbenzenesulfonamide;heptakis(propane-2-sulfinate);N-propan-2-yl-3-(7-propan-2-ylsulfonylheptyl)benzamide is sourced from PubChem (CID 158650788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).