6-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-2,3-dihydro-1H-indene;4-[(4-heptylphenyl)methyl]pyridine;3-heptyl-N-propan-2-ylbenzamide;1-heptyl-4-(trifluoromethyl)benzene;4-(4-oxononyl)benzenesulfonamide;heptakis(propane-2-sulfinate);5-(7-propan-2-ylsulfonylheptyl)-1,3-benzoxazole;1,2,3-trimethoxy-5-(7-propan-2-ylsulfonylheptyl)benzene

C167H263F3N5O26S12-7 — CID 157452083

IUPAC6-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-2,3-dihydro-1H-indene;4-[(4-heptylphenyl)methyl]pyridine;3-heptyl-N-propan-2-ylbenzamide;1-heptyl-4-(trifluoromethyl)benzene;4-(4-oxononyl)benzenesulfonamide;heptakis(propane-2-sulfinate);5-(7-propan-2-ylsulfonylheptyl)-1,3-benzoxazole;1,2,3-trimethoxy-5-(7-propan-2-ylsulfonylheptyl)benzene
SMILESCC(C)S(=O)(=O)CCCCCCCc1ccc2ocnc2c1.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-].CCCCCC(=O)CCCc1ccc(S(N)(=O)=O)cc1.CCCCCCCc1ccc(C(F)(F)F)cc1.CCCCCCCc1ccc(Cc2ccncc2)cc1.CCCCCCCc1ccc2c(c1)CCC2.CCCCCCCc1ccc2ncsc2c1.CCCCCCCc1ccc2sccc2c1.CCCCCCCc1cccc(C(=O)NC(C)C)c1.COc1cc(CCCCCCCS(=O)(=O)C(C)C)cc(OC)c1OC
InChIInChI=1S/C19H25N.C19H32O5S.C17H25NO3S.C17H27NO.C16H24.C15H23NO3S.C15H20S.C14H19F3.C14H19NS.7C3H8O2S/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)16-19-12-14-20-15-13-19;1-15(2)25(20,21)12-10-8-6-7-9-11-16-13-17(22-3)19(24-5)18(14-16)23-4;1-14(2)22(19,20)11-7-5-3-4-6-8-15-9-10-17-16(12-15)18-13-21-17;1-4-5-6-7-8-10-15-11-9-12-16(13-15)17(19)18-14(2)3;1-2-3-4-5-6-8-14-11-12-15-9-7-10-16(15)13-14;1-2-3-4-7-14(17)8-5-6-13-9-11-15(12-10-13)20(16,18)19;1-2-3-4-5-6-7-13-8-9-15-14(12-13)10-11-16-15;1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15,16)17;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/h8-15H,2-7,16H2,1H3;13-15H,6-12H2,1-5H3;9-10,12-14H,3-8,11H2,1-2H3;9,11-14H,4-8,10H2,1-3H3,(H,18,19);11-13H,2-10H2,1H3;9-12H,2-8H2,1H3,(H2,16,18,19);8-12H,2-7H2,1H3;8-11H,2-7H2,1H3;8-11H,2-7H2,1H3;7*3H,1-2H3,(H,4,5)/p-7
InChIKeyBHANMMLFXRIKRN-UHFFFAOYSA-G
MW3198.75 g/mol
LogP42.55
Rot. Bonds77

About 6-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-2,3-dihydro-1H-indene;4-[(4-heptylphenyl)methyl]pyridine;3-heptyl-N-propan-2-ylbenzamide;1-heptyl-4-(trifluoromethyl)benzene;4-(4-oxononyl)benzenesulfonamide;heptakis(propane-2-sulfinate);5-(7-propan-2-ylsulfonylheptyl)-1,3-benzoxazole;1,2,3-trimethoxy-5-(7-propan-2-ylsulfonylheptyl)benzene

6-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-2,3-dihydro-1H-indene;4-[(4-heptylphenyl)methyl]pyridine;3-heptyl-N-propan-2-ylbenzamide;1-heptyl-4-(trifluoromethyl)benzene;4-(4-oxononyl)benzenesulfonamide;heptakis(propane-2-sulfinate);5-(7-propan-2-ylsulfonylheptyl)-1,3-benzoxazole;1,2,3-trimethoxy-5-(7-propan-2-ylsulfonylheptyl)benzene (PubChem CID 157452083) has the molecular formula C167H263F3N5O26S12-7 and a molecular weight of 3198.75 g/mol. Its IUPAC name is 6-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-2,3-dihydro-1H-indene;4-[(4-heptylphenyl)methyl]pyridine;3-heptyl-N-propan-2-ylbenzamide;1-heptyl-4-(trifluoromethyl)benzene;4-(4-oxononyl)benzenesulfonamide;heptakis(propane-2-sulfinate);5-(7-propan-2-ylsulfonylheptyl)-1,3-benzoxazole;1,2,3-trimethoxy-5-(7-propan-2-ylsulfonylheptyl)benzene.

Molecular Properties

Compound Name6-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-2,3-dihydro-1H-indene;4-[(4-heptylphenyl)methyl]pyridine;3-heptyl-N-propan-2-ylbenzamide;1-heptyl-4-(trifluoromethyl)benzene;4-(4-oxononyl)benzenesulfonamide;heptakis(propane-2-sulfinate);5-(7-propan-2-ylsulfonylheptyl)-1,3-benzoxazole;1,2,3-trimethoxy-5-(7-propan-2-ylsulfonylheptyl)benzene
PubChem CID157452083
Molecular FormulaC167H263F3N5O26S12-7
Molecular Weight3198.75 g/mol
Exact Mass3195.61
IUPAC Name6-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-2,3-dihydro-1H-indene;4-[(4-heptylphenyl)methyl]pyridine;3-heptyl-N-propan-2-ylbenzamide;1-heptyl-4-(trifluoromethyl)benzene;4-(4-oxononyl)benzenesulfonamide;heptakis(propane-2-sulfinate);5-(7-propan-2-ylsulfonylheptyl)-1,3-benzoxazole;1,2,3-trimethoxy-5-(7-propan-2-ylsulfonylheptyl)benzene
SMILESCC(C)S(=O)(=O)CCCCCCCc1ccc2ocnc2c1.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-].CCCCCC(=O)CCCc1ccc(S(N)(=O)=O)cc1.CCCCCCCc1ccc(C(F)(F)F)cc1.CCCCCCCc1ccc(Cc2ccncc2)cc1.CCCCCCCc1ccc2c(c1)CCC2.CCCCCCCc1ccc2ncsc2c1.CCCCCCCc1ccc2sccc2c1.CCCCCCCc1cccc(C(=O)NC(C)C)c1.COc1cc(CCCCCCCS(=O)(=O)C(C)C)cc(OC)c1OC
InChIInChI=1S/C19H25N.C19H32O5S.C17H25NO3S.C17H27NO.C16H24.C15H23NO3S.C15H20S.C14H19F3.C14H19NS.7C3H8O2S/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)16-19-12-14-20-15-13-19;1-15(2)25(20,21)12-10-8-6-7-9-11-16-13-17(22-3)19(24-5)18(14-16)23-4;1-14(2)22(19,20)11-7-5-3-4-6-8-15-9-10-17-16(12-15)18-13-21-17;1-4-5-6-7-8-10-15-11-9-12-16(13-15)17(19)18-14(2)3;1-2-3-4-5-6-8-14-11-12-15-9-7-10-16(15)13-14;1-2-3-4-7-14(17)8-5-6-13-9-11-15(12-10-13)20(16,18)19;1-2-3-4-5-6-7-13-8-9-15-14(12-13)10-11-16-15;1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15,16)17;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/h8-15H,2-7,16H2,1H3;13-15H,6-12H2,1-5H3;9-10,12-14H,3-8,11H2,1-2H3;9,11-14H,4-8,10H2,1-3H3,(H,18,19);11-13H,2-10H2,1H3;9-12H,2-8H2,1H3,(H2,16,18,19);8-12H,2-7H2,1H3;8-11H,2-7H2,1H3;8-11H,2-7H2,1H3;7*3H,1-2H3,(H,4,5)/p-7
InChIKeyBHANMMLFXRIKRN-UHFFFAOYSA-G
XLogP42.55
TPSA535.02 Ų
H-Bond Donors2
H-Bond Acceptors31
Rotatable Bonds77
Heavy Atoms213
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003198.75
LogP ≤ 542.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 6-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-2,3-dihydro-1H-indene;4-[(4-heptylphenyl)methyl]pyridine;3-heptyl-N-propan-2-ylbenzamide;1-heptyl-4-(trifluoromethyl)benzene;4-(4-oxononyl)benzenesulfonamide;heptakis(propane-2-sulfinate);5-(7-propan-2-ylsulfonylheptyl)-1,3-benzoxazole;1,2,3-trimethoxy-5-(7-propan-2-ylsulfonylheptyl)benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-2,3-dihydro-1H-indene;4-[(4-heptylphenyl)methyl]pyridine;3-heptyl-N-propan-2-ylbenzamide;1-heptyl-4-(trifluoromethyl)benzene;4-(4-oxononyl)benzenesulfonamide;heptakis(propane-2-sulfinate);5-(7-propan-2-ylsulfonylheptyl)-1,3-benzoxazole;1,2,3-trimethoxy-5-(7-propan-2-ylsulfonylheptyl)benzene?
The IUPAC name of 6-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-2,3-dihydro-1H-indene;4-[(4-heptylphenyl)methyl]pyridine;3-heptyl-N-propan-2-ylbenzamide;1-heptyl-4-(trifluoromethyl)benzene;4-(4-oxononyl)benzenesulfonamide;heptakis(propane-2-sulfinate);5-(7-propan-2-ylsulfonylheptyl)-1,3-benzoxazole;1,2,3-trimethoxy-5-(7-propan-2-ylsulfonylheptyl)benzene (CID 157452083) is 6-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-2,3-dihydro-1H-indene;4-[(4-heptylphenyl)methyl]pyridine;3-heptyl-N-propan-2-ylbenzamide;1-heptyl-4-(trifluoromethyl)benzene;4-(4-oxononyl)benzenesulfonamide;heptakis(propane-2-sulfinate);5-(7-propan-2-ylsulfonylheptyl)-1,3-benzoxazole;1,2,3-trimethoxy-5-(7-propan-2-ylsulfonylheptyl)benzene.
What is the SMILES notation for 6-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-2,3-dihydro-1H-indene;4-[(4-heptylphenyl)methyl]pyridine;3-heptyl-N-propan-2-ylbenzamide;1-heptyl-4-(trifluoromethyl)benzene;4-(4-oxononyl)benzenesulfonamide;heptakis(propane-2-sulfinate);5-(7-propan-2-ylsulfonylheptyl)-1,3-benzoxazole;1,2,3-trimethoxy-5-(7-propan-2-ylsulfonylheptyl)benzene?
The canonical SMILES for 6-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-2,3-dihydro-1H-indene;4-[(4-heptylphenyl)methyl]pyridine;3-heptyl-N-propan-2-ylbenzamide;1-heptyl-4-(trifluoromethyl)benzene;4-(4-oxononyl)benzenesulfonamide;heptakis(propane-2-sulfinate);5-(7-propan-2-ylsulfonylheptyl)-1,3-benzoxazole;1,2,3-trimethoxy-5-(7-propan-2-ylsulfonylheptyl)benzene is CC(C)S(=O)(=O)CCCCCCCc1ccc2ocnc2c1.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-].CCCCCC(=O)CCCc1ccc(S(N)(=O)=O)cc1.CCCCCCCc1ccc(C(F)(F)F)cc1.CCCCCCCc1ccc(Cc2ccncc2)cc1.CCCCCCCc1ccc2c(c1)CCC2.CCCCCCCc1ccc2ncsc2c1.CCCCCCCc1ccc2sccc2c1.CCCCCCCc1cccc(C(=O)NC(C)C)c1.COc1cc(CCCCCCCS(=O)(=O)C(C)C)cc(OC)c1OC.
What is the InChIKey of 6-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-2,3-dihydro-1H-indene;4-[(4-heptylphenyl)methyl]pyridine;3-heptyl-N-propan-2-ylbenzamide;1-heptyl-4-(trifluoromethyl)benzene;4-(4-oxononyl)benzenesulfonamide;heptakis(propane-2-sulfinate);5-(7-propan-2-ylsulfonylheptyl)-1,3-benzoxazole;1,2,3-trimethoxy-5-(7-propan-2-ylsulfonylheptyl)benzene?
The InChIKey is BHANMMLFXRIKRN-UHFFFAOYSA-G. The full InChI is InChI=1S/C19H25N.C19H32O5S.C17H25NO3S.C17H27NO.C16H24.C15H23NO3S.C15H20S.C14H19F3.C14H19NS.7C3H8O2S/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)16-19-12-14-20-15-13-19;1-15(2)25(20,21)12-10-8-6-7-9-11-16-13-17(22-3)19(24-5)18(14-16)23-4;1-14(2)22(19,20)11-7-5-3-4-6-8-15-9-10-17-16(12-15)18-13-21-17;1-4-5-6-7-8-10-15-11-9-12-16(13-15)17(19)18-14(2)3;1-2-3-4-5-6-8-14-11-12-15-9-7-10-16(15)13-14;1-2-3-4-7-14(17)8-5-6-13-9-11-15(12-10-13)20(16,18)19;1-2-3-4-5-6-7-13-8-9-15-14(12-13)10-11-16-15;1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15,16)17;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/h8-15H,2-7,16H2,1H3;13-15H,6-12H2,1-5H3;9-10,12-14H,3-8,11H2,1-2H3;9,11-14H,4-8,10H2,1-3H3,(H,18,19);11-13H,2-10H2,1H3;9-12H,2-8H2,1H3,(H2,16,18,19);8-12H,2-7H2,1H3;8-11H,2-7H2,1H3;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-2,3-dihydro-1H-indene;4-[(4-heptylphenyl)methyl]pyridine;3-heptyl-N-propan-2-ylbenzamide;1-heptyl-4-(trifluoromethyl)benzene;4-(4-oxononyl)benzenesulfonamide;heptakis(propane-2-sulfinate);5-(7-propan-2-ylsulfonylheptyl)-1,3-benzoxazole;1,2,3-trimethoxy-5-(7-propan-2-ylsulfonylheptyl)benzene?
6-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-2,3-dihydro-1H-indene;4-[(4-heptylphenyl)methyl]pyridine;3-heptyl-N-propan-2-ylbenzamide;1-heptyl-4-(trifluoromethyl)benzene;4-(4-oxononyl)benzenesulfonamide;heptakis(propane-2-sulfinate);5-(7-propan-2-ylsulfonylheptyl)-1,3-benzoxazole;1,2,3-trimethoxy-5-(7-propan-2-ylsulfonylheptyl)benzene has a molecular weight of 3198.75 g/mol, XLogP of 42.55, 77 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-2,3-dihydro-1H-indene;4-[(4-heptylphenyl)methyl]pyridine;3-heptyl-N-propan-2-ylbenzamide;1-heptyl-4-(trifluoromethyl)benzene;4-(4-oxononyl)benzenesulfonamide;heptakis(propane-2-sulfinate);5-(7-propan-2-ylsulfonylheptyl)-1,3-benzoxazole;1,2,3-trimethoxy-5-(7-propan-2-ylsulfonylheptyl)benzene is sourced from PubChem (CID 157452083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).