About CID 157244652
CID 157244652 (PubChem CID 157244652) has the molecular formula C79H122BBrCl2Mg2N20NaO10
and a molecular weight of 1745.20 g/mol.
Molecular Properties
| Compound Name | CID 157244652 |
|---|
| PubChem CID | 157244652 |
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| Molecular Formula | C79H122BBrCl2Mg2N20NaO10 |
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| Molecular Weight | 1745.20 g/mol |
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| Exact Mass | 1741.79 |
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| IUPAC Name | — |
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| SMILES | C.C.C.C.C.C.C.C.C.CC(=O)c1ccc2nccn2c1.CC(N)c1ccc2nccn2c1.CC(N=[N+]=[N-])c1ccc2nccn2c1.CC(O)c1ccc2nccn2c1.CNOC.COC(=O)c1ccc(N)nc1.COC(=O)c1ccc2nccn2c1.CON(C)C(=O)c1ccc2nccn2c1.C[CH-]C.O=CCCl.[B].[Br-].[CH3-].[Cl-].[H-].[Mg+2].[Mg+2].[Na+] |
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| InChI | InChI=1S/C10H11N3O2.C9H9N5.C9H11N3.C9H8N2O2.C9H10N2O.C9H8N2O.C7H8N2O2.C3H7.C2H3ClO.C2H7NO.9CH4.CH3.B.BrH.ClH.2Mg.Na.H/c1-12(15-2)10(14)8-3-4-9-11-5-6-13(9)7-8;1-7(12-13-10)8-2-3-9-11-4-5-14(9)6-8;1-7(10)8-2-3-9-11-4-5-12(9)6-8;1-13-9(12)7-2-3-8-10-4-5-11(8)6-7;2*1-7(12)8-2-3-9-10-4-5-11(9)6-8;1-11-7(10)5-2-3-6(8)9-4-5;1-3-2;3-1-2-4;1-3-4-2;;;;;;;;;;;;;;;;;/h3-7H,1-2H3;2-7H,1H3;2-7H,10H2,1H3;2-6H,1H3;2-7,12H,1H3;2-6H,1H3;2-4H,1H3,(H2,8,9);3H,1-2H3;2H,1H2;3H,1-2H3;9*1H4;1H3;;2*1H;;;;/q;;;;;;;-1;;;;;;;;;;;;-1;;;;2*+2;+1;-1/p-2 |
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| InChIKey | OSGXSGMFPQSKCB-UHFFFAOYSA-L |
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| XLogP | 7.10 |
|---|
| TPSA | 375.26 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 27 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 116 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1745.20 |
| LogP ≤ 5 | 7.10 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 27 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 157244652?
The IUPAC name of CID 157244652 (CID 157244652) is not available.
What is the SMILES notation for CID 157244652?
The canonical SMILES for CID 157244652 is C.C.C.C.C.C.C.C.C.CC(=O)c1ccc2nccn2c1.CC(N)c1ccc2nccn2c1.CC(N=[N+]=[N-])c1ccc2nccn2c1.CC(O)c1ccc2nccn2c1.CNOC.COC(=O)c1ccc(N)nc1.COC(=O)c1ccc2nccn2c1.CON(C)C(=O)c1ccc2nccn2c1.C[CH-]C.O=CCCl.[B].[Br-].[CH3-].[Cl-].[H-].[Mg+2].[Mg+2].[Na+].
What is the InChIKey of CID 157244652?
The InChIKey is OSGXSGMFPQSKCB-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H11N3O2.C9H9N5.C9H11N3.C9H8N2O2.C9H10N2O.C9H8N2O.C7H8N2O2.C3H7.C2H3ClO.C2H7NO.9CH4.CH3.B.BrH.ClH.2Mg.Na.H/c1-12(15-2)10(14)8-3-4-9-11-5-6-13(9)7-8;1-7(12-13-10)8-2-3-9-11-4-5-14(9)6-8;1-7(10)8-2-3-9-11-4-5-12(9)6-8;1-13-9(12)7-2-3-8-10-4-5-11(8)6-7;2*1-7(12)8-2-3-9-10-4-5-11(9)6-8;1-11-7(10)5-2-3-6(8)9-4-5;1-3-2;3-1-2-4;1-3-4-2;;;;;;;;;;;;;;;;;/h3-7H,1-2H3;2-7H,1H3;2-7H,10H2,1H3;2-6H,1H3;2-7,12H,1H3;2-6H,1H3;2-4H,1H3,(H2,8,9);3H,1-2H3;2H,1H2;3H,1-2H3;9*1H4;1H3;;2*1H;;;;/q;;;;;;;-1;;;;;;;;;;;;-1;;;;2*+2;+1;-1/p-2.
What are the key properties of CID 157244652?
CID 157244652 has a molecular weight of 1745.20 g/mol, XLogP of 7.10, 11 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157244652 is sourced from PubChem (CID 157244652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).