13-imino-6-[4-(2-methoxyethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(3-methyl-4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-[4-(2-morpholin-4-ylethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propan-2-ylphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide

C96H115N21O9S4 — CID 157113159

About 13-imino-6-[4-(2-methoxyethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(3-methyl-4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-[4-(2-morpholin-4-ylethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propan-2-ylphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide

13-imino-6-[4-(2-methoxyethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(3-methyl-4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-[4-(2-morpholin-4-ylethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propan-2-ylphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide (PubChem CID 157113159) has the molecular formula C96H115N21O9S4 and a molecular weight of 1835.38 g/mol. Its IUPAC name is 13-imino-6-[4-(2-methoxyethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(3-methyl-4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-[4-(2-morpholin-4-ylethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propan-2-ylphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide.

Molecular Properties

• Compound Name: 13-imino-6-[4-(2-methoxyethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(3-methyl-4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-[4-(2-morpholin-4-ylethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propan-2-ylphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide
• PubChem CID: 157113159
• Molecular Formula: C96H115N21O9S4
• Molecular Weight: 1835.38 g/mol
• Exact Mass: 1833.81
• IUPAC Name: 13-imino-6-[4-(2-methoxyethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(3-methyl-4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-[4-(2-morpholin-4-ylethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propan-2-ylphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide
• SMILES: [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(C(C)C)cc2)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OCCC)c(C)c2)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OCCN3CCOCC3)cc2)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OCCOC)cc2)Nc2cccc1c2
• InChI: InChI=1S/C26H32N6O3S.C24H29N5O2S.C23H27N5O3S.C23H27N5OS/c27-36(33)17-2-1-10-28-25-24(19-29-26(31-25)30-21-4-3-5-23(36)18-21)20-6-8-22(9-7-20)35-16-13-32-11-14-34-15-12-32;1-3-12-31-22-10-9-18(14-17(22)2)21-16-27-24-28-19-7-6-8-20(15-19)32(25,30)13-5-4-11-26-23(21)29-24;1-30-12-13-31-19-9-7-17(8-10-19)21-16-26-23-27-18-5-4-6-20(15-18)32(24,29)14-3-2-11-25-22(21)28-23;1-16(2)17-8-10-18(11-9-17)21-15-26-23-27-19-6-5-7-20(14-19)30(24,29)13-4-3-12-25-22(21)28-23/h3-9,18-19,27H,1-2,10-17H2,(H2,28,29,30,31);6-10,14-16,25H,3-5,11-13H2,1-2H3,(H2,26,27,28,29);4-10,15-16,24H,2-3,11-14H2,1H3,(H2,25,26,27,28);5-11,14-16,24H,3-4,12-13H2,1-2H3,(H2,25,26,27,28)
• InChIKey: AHBXBBOGGQFGSL-UHFFFAOYSA-N
• XLogP: 19.95
• TPSA: 412.43 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 16
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1835.38
LogP ≤ 5	19.95
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-imino-6-[4-(2-methoxyethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(3-methyl-4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-[4-(2-morpholin-4-ylethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propan-2-ylphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide?

The IUPAC name of 13-imino-6-[4-(2-methoxyethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(3-methyl-4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-[4-(2-morpholin-4-ylethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propan-2-ylphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide (CID 157113159) is 13-imino-6-[4-(2-methoxyethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(3-methyl-4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-[4-(2-morpholin-4-ylethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propan-2-ylphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide.

What is the SMILES notation for 13-imino-6-[4-(2-methoxyethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(3-methyl-4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-[4-(2-morpholin-4-ylethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propan-2-ylphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide?

The canonical SMILES for 13-imino-6-[4-(2-methoxyethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(3-methyl-4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-[4-(2-morpholin-4-ylethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propan-2-ylphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide is [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(C(C)C)cc2)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OCCC)c(C)c2)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OCCN3CCOCC3)cc2)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OCCOC)cc2)Nc2cccc1c2.

What is the InChIKey of 13-imino-6-[4-(2-methoxyethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(3-methyl-4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-[4-(2-morpholin-4-ylethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propan-2-ylphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide?

The InChIKey is AHBXBBOGGQFGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3S.C24H29N5O2S.C23H27N5O3S.C23H27N5OS/c27-36(33)17-2-1-10-28-25-24(19-29-26(31-25)30-21-4-3-5-23(36)18-21)20-6-8-22(9-7-20)35-16-13-32-11-14-34-15-12-32;1-3-12-31-22-10-9-18(14-17(22)2)21-16-27-24-28-19-7-6-8-20(15-19)32(25,30)13-5-4-11-26-23(21)29-24;1-30-12-13-31-19-9-7-17(8-10-19)21-16-26-23-27-18-5-4-6-20(15-18)32(24,29)14-3-2-11-25-22(21)28-23;1-16(2)17-8-10-18(11-9-17)21-15-26-23-27-19-6-5-7-20(14-19)30(24,29)13-4-3-12-25-22(21)28-23/h3-9,18-19,27H,1-2,10-17H2,(H2,28,29,30,31);6-10,14-16,25H,3-5,11-13H2,1-2H3,(H2,26,27,28,29);4-10,15-16,24H,2-3,11-14H2,1H3,(H2,25,26,27,28);5-11,14-16,24H,3-4,12-13H2,1-2H3,(H2,25,26,27,28).

What are the key properties of 13-imino-6-[4-(2-methoxyethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(3-methyl-4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-[4-(2-morpholin-4-ylethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propan-2-ylphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide?

13-imino-6-[4-(2-methoxyethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(3-methyl-4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-[4-(2-morpholin-4-ylethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propan-2-ylphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide has a molecular weight of 1835.38 g/mol, XLogP of 19.95, 16 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 13-imino-6-[4-(2-methoxyethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(3-methyl-4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-[4-(2-morpholin-4-ylethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propan-2-ylphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide is sourced from PubChem (CID 157113159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).