bis(17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione);bis(18-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione);5-imino-17-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione;bis(5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione)

C120H219N21O21 — CID 165036993

About bis(17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione);bis(18-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione);5-imino-17-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione;bis(5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione)

bis(17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione);bis(18-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione);5-imino-17-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione;bis(5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione) (PubChem CID 165036993) has the molecular formula C120H219N21O21 and a molecular weight of 2313.33 g/mol. Its IUPAC name is bis(17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione);bis(18-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione);5-imino-17-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione;bis(5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione).

Molecular Properties

• Compound Name: bis(17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione);bis(18-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione);5-imino-17-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione;bis(5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione)
• PubChem CID: 165036993
• Molecular Formula: C120H219N21O21
• Molecular Weight: 2313.33 g/mol
• Exact Mass: 2311.80
• IUPAC Name: bis(17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione);bis(18-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione);5-imino-17-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione;bis(5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione)
• SMILES: [H]/N=C1\NC(=O)CCCCCCCCCC(C)OC(=O)CN1C([2H])([2H])[2H].[H]/N=C1\NC(=O)CCCCCCCCCC(CC)OC(=O)CN1C([2H])([2H])[2H].[H]/N=C1\NC(=O)CCCCCCCCCC(CC)OC(=O)CN1C([2H])([2H])[2H].[H]/N=C1\NC(=O)CCCCCCCCCCC(C)OC(=O)CN1C([2H])([2H])[2H].[H]/N=C1\NC(=O)CCCCCCCCCCC(C)OC(=O)CN1C([2H])([2H])[2H].[H]/N=C1\NC(=O)CCCCCCCCCCC(CC)OC(=O)CN1C([2H])([2H])[2H].[H]/N=C1\NC(=O)CCCCCCCCCCC(CC)OC(=O)CN1C([2H])([2H])[2H]
• InChI: InChI=1S/2C18H33N3O3.4C17H31N3O3.C16H29N3O3/c2*1-3-15-12-10-8-6-4-5-7-9-11-13-16(22)20-18(19)21(2)14-17(23)24-15;2*1-14-11-9-7-5-3-4-6-8-10-12-15(21)19-17(18)20(2)13-16(22)23-14;2*1-3-14-11-9-7-5-4-6-8-10-12-15(21)19-17(18)20(2)13-16(22)23-14;1-13-10-8-6-4-3-5-7-9-11-14(20)18-16(17)19(2)12-15(21)22-13/h2*15H,3-14H2,1-2H3,(H2,19,20,22);4*14H,3-13H2,1-2H3,(H2,18,19,21);13H,3-12H2,1-2H3,(H2,17,18,20)/i7*2D3
• InChIKey: NNKNCULLOPCRNA-NTQYAUFBSA-N
• XLogP: 20.10
• TPSA: 577.43 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 28
• Rotatable Bonds: 11
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2313.33
LogP ≤ 5	20.10
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione);bis(18-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione);5-imino-17-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione;bis(5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione)?

The IUPAC name of bis(17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione);bis(18-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione);5-imino-17-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione;bis(5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione) (CID 165036993) is bis(17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione);bis(18-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione);5-imino-17-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione;bis(5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione).

What is the SMILES notation for bis(17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione);bis(18-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione);5-imino-17-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione;bis(5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione)?

The canonical SMILES for bis(17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione);bis(18-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione);5-imino-17-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione;bis(5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione) is [H]/N=C1\NC(=O)CCCCCCCCCC(C)OC(=O)CN1C([2H])([2H])[2H].[H]/N=C1\NC(=O)CCCCCCCCCC(CC)OC(=O)CN1C([2H])([2H])[2H].[H]/N=C1\NC(=O)CCCCCCCCCC(CC)OC(=O)CN1C([2H])([2H])[2H].[H]/N=C1\NC(=O)CCCCCCCCCCC(C)OC(=O)CN1C([2H])([2H])[2H].[H]/N=C1\NC(=O)CCCCCCCCCCC(C)OC(=O)CN1C([2H])([2H])[2H].[H]/N=C1\NC(=O)CCCCCCCCCCC(CC)OC(=O)CN1C([2H])([2H])[2H].[H]/N=C1\NC(=O)CCCCCCCCCCC(CC)OC(=O)CN1C([2H])([2H])[2H].

What is the InChIKey of bis(17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione);bis(18-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione);5-imino-17-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione;bis(5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione)?

The InChIKey is NNKNCULLOPCRNA-NTQYAUFBSA-N. The full InChI is InChI=1S/2C18H33N3O3.4C17H31N3O3.C16H29N3O3/c2*1-3-15-12-10-8-6-4-5-7-9-11-13-16(22)20-18(19)21(2)14-17(23)24-15;2*1-14-11-9-7-5-3-4-6-8-10-12-15(21)19-17(18)20(2)13-16(22)23-14;2*1-3-14-11-9-7-5-4-6-8-10-12-15(21)19-17(18)20(2)13-16(22)23-14;1-13-10-8-6-4-3-5-7-9-11-14(20)18-16(17)19(2)12-15(21)22-13/h2*15H,3-14H2,1-2H3,(H2,19,20,22);4*14H,3-13H2,1-2H3,(H2,18,19,21);13H,3-12H2,1-2H3,(H2,17,18,20)/i7*2D3.

What are the key properties of bis(17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione);bis(18-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione);5-imino-17-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione;bis(5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione)?

bis(17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione);bis(18-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione);5-imino-17-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione;bis(5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione) has a molecular weight of 2313.33 g/mol, XLogP of 20.10, 11 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for bis(17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione);bis(18-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione);5-imino-17-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione;bis(5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione) is sourced from PubChem (CID 165036993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).