14-methyl-13-(3-methyl-1-benzofuran-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;15-methyl-14-(2-methylphenyl)-17-thia-15-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
C98H72N4OS6+4 — CID 157071825
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC14-methyl-13-(3-methyl-1-benzofuran-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;15-methyl-14-(2-methylphenyl)-17-thia-15-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
SMILESCc1c(-c2cc3c(c[n+]2C)sc2c4ccccc4ccc32)sc2ccccc12.Cc1c(-c2cc3c(c[n+]2C)sc2cc4ccccc4cc23)oc2ccccc12.Cc1c(-c2cc3c(c[n+]2C)sc2cc4ccccc4cc23)sc2ccccc12.Cc1ccccc1-c1ccc2c3ccc4ccccc4c3sc2[n+]1C
InChIInChI=1S/C25H18NOS.2C25H18NS2.C23H18NS/c1-15-18-9-5-6-10-22(18)27-25(15)21-13-20-19-11-16-7-3-4-8-17(16)12-23(19)28-24(20)14-26(21)2;1-15-17-8-5-6-10-22(17)27-24(15)21-13-20-19-12-11-16-7-3-4-9-18(16)25(19)28-23(20)14-26(21)2;1-15-18-9-5-6-10-22(18)28-25(15)21-13-20-19-11-16-7-3-4-8-17(16)12-23(19)27-24(20)14-26(21)2;1-15-7-3-5-9-17(15)21-14-13-20-19-12-11-16-8-4-6-10-18(16)22(19)25-23(20)24(21)2/h3*3-14H,1-2H3;3-14H,1-2H3/q4*+1
InChIKeyKRRBCKJSSREGPF-UHFFFAOYSA-N
MW1514.08 g/mol
LogP27.21
Rot. Bonds4
About 14-methyl-13-(3-methyl-1-benzofuran-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;15-methyl-14-(2-methylphenyl)-17-thia-15-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
14-methyl-13-(3-methyl-1-benzofuran-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;15-methyl-14-(2-methylphenyl)-17-thia-15-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene (PubChem CID 157071825) has the molecular formula C98H72N4OS6+4 and a molecular weight of 1514.08 g/mol. Its IUPAC name is 14-methyl-13-(3-methyl-1-benzofuran-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;15-methyl-14-(2-methylphenyl)-17-thia-15-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene.
Molecular Properties
| Compound Name | 14-methyl-13-(3-methyl-1-benzofuran-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;15-methyl-14-(2-methylphenyl)-17-thia-15-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene |
|---|---|
| PubChem CID | 157071825 |
| Molecular Formula | C98H72N4OS6+4 |
| Molecular Weight | 1514.08 g/mol |
| Exact Mass | 1512.40 |
| IUPAC Name | 14-methyl-13-(3-methyl-1-benzofuran-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;15-methyl-14-(2-methylphenyl)-17-thia-15-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene |
| SMILES | Cc1c(-c2cc3c(c[n+]2C)sc2c4ccccc4ccc32)sc2ccccc12.Cc1c(-c2cc3c(c[n+]2C)sc2cc4ccccc4cc23)oc2ccccc12.Cc1c(-c2cc3c(c[n+]2C)sc2cc4ccccc4cc23)sc2ccccc12.Cc1ccccc1-c1ccc2c3ccc4ccccc4c3sc2[n+]1C |
| InChI | InChI=1S/C25H18NOS.2C25H18NS2.C23H18NS/c1-15-18-9-5-6-10-22(18)27-25(15)21-13-20-19-11-16-7-3-4-8-17(16)12-23(19)28-24(20)14-26(21)2;1-15-17-8-5-6-10-22(17)27-24(15)21-13-20-19-12-11-16-7-3-4-9-18(16)25(19)28-23(20)14-26(21)2;1-15-18-9-5-6-10-22(18)28-25(15)21-13-20-19-11-16-7-3-4-8-17(16)12-23(19)27-24(20)14-26(21)2;1-15-7-3-5-9-17(15)21-14-13-20-19-12-11-16-8-4-6-10-18(16)22(19)25-23(20)24(21)2/h3*3-14H,1-2H3;3-14H,1-2H3/q4*+1 |
| InChIKey | KRRBCKJSSREGPF-UHFFFAOYSA-N |
| XLogP | 27.21 |
| TPSA | 28.66 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 109 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1514.08 |
| LogP ≤ 5 | 27.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 14-methyl-13-(3-methyl-1-benzofuran-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;15-methyl-14-(2-methylphenyl)-17-thia-15-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene?
The IUPAC name of 14-methyl-13-(3-methyl-1-benzofuran-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;15-methyl-14-(2-methylphenyl)-17-thia-15-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene (CID 157071825) is 14-methyl-13-(3-methyl-1-benzofuran-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;15-methyl-14-(2-methylphenyl)-17-thia-15-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene.
What is the SMILES notation for 14-methyl-13-(3-methyl-1-benzofuran-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;15-methyl-14-(2-methylphenyl)-17-thia-15-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene?
The canonical SMILES for 14-methyl-13-(3-methyl-1-benzofuran-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;15-methyl-14-(2-methylphenyl)-17-thia-15-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene is Cc1c(-c2cc3c(c[n+]2C)sc2c4ccccc4ccc32)sc2ccccc12.Cc1c(-c2cc3c(c[n+]2C)sc2cc4ccccc4cc23)oc2ccccc12.Cc1c(-c2cc3c(c[n+]2C)sc2cc4ccccc4cc23)sc2ccccc12.Cc1ccccc1-c1ccc2c3ccc4ccccc4c3sc2[n+]1C.
What is the InChIKey of 14-methyl-13-(3-methyl-1-benzofuran-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;15-methyl-14-(2-methylphenyl)-17-thia-15-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene?
The InChIKey is KRRBCKJSSREGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18NOS.2C25H18NS2.C23H18NS/c1-15-18-9-5-6-10-22(18)27-25(15)21-13-20-19-11-16-7-3-4-8-17(16)12-23(19)28-24(20)14-26(21)2;1-15-17-8-5-6-10-22(17)27-24(15)21-13-20-19-12-11-16-7-3-4-9-18(16)25(19)28-23(20)14-26(21)2;1-15-18-9-5-6-10-22(18)28-25(15)21-13-20-19-11-16-7-3-4-8-17(16)12-23(19)27-24(20)14-26(21)2;1-15-7-3-5-9-17(15)21-14-13-20-19-12-11-16-8-4-6-10-18(16)22(19)25-23(20)24(21)2/h3*3-14H,1-2H3;3-14H,1-2H3/q4*+1.
What are the key properties of 14-methyl-13-(3-methyl-1-benzofuran-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;15-methyl-14-(2-methylphenyl)-17-thia-15-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene?
14-methyl-13-(3-methyl-1-benzofuran-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;15-methyl-14-(2-methylphenyl)-17-thia-15-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene has a molecular weight of 1514.08 g/mol, XLogP of 27.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyl-13-(3-methyl-1-benzofuran-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;15-methyl-14-(2-methylphenyl)-17-thia-15-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene is sourced from PubChem (CID 157071825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157071825 — identifiers, structure, computed properties (public domain)
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