About CID 160778969
CID 160778969 (PubChem CID 160778969) has the molecular formula C93H98BBr2Cl2F4N9O14S+
and a molecular weight of 1915.44 g/mol.
Molecular Properties
| Compound Name | CID 160778969 |
|---|
| PubChem CID | 160778969 |
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| Molecular Formula | C93H98BBr2Cl2F4N9O14S+ |
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| Molecular Weight | 1915.44 g/mol |
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| Exact Mass | 1911.47 |
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| IUPAC Name | — |
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| SMILES | C=CC(=O)N1CCN(c2nc(OCCCN3CCOCC3)nc3c2CCN(c2c(F)c(O)cc4ccccc24)C3)CC1.CCl.COc1c(F)c(O)c2ccccc2c1Br.COc1cc(O)c2ccccc2c1.COc1cc(O)c2ccccc2c1Br.COc1cc2ccccc2c(O)c1F.F[N+]12CC[N+]([CH-]Cl)(CC1)CC2.Oc1cc(O)c2ccccc2c1.[B]=NS |
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| InChI | InChI=1S/C31H37FN6O4.C11H8BrFO2.C11H9BrO2.C11H9FO2.C11H10O2.C10H8O2.C7H13ClFN2.CH3Cl.BHNS/c1-2-27(40)36-11-13-37(14-12-36)30-24-8-10-38(29-23-7-4-3-6-22(23)20-26(39)28(29)32)21-25(24)33-31(34-30)42-17-5-9-35-15-18-41-19-16-35;1-15-11-8(12)6-4-2-3-5-7(6)10(14)9(11)13;1-14-10-6-9(13)7-4-2-3-5-8(7)11(10)12;1-14-9-6-7-4-2-3-5-8(7)11(13)10(9)12;1-13-9-6-8-4-2-3-5-10(8)11(12)7-9;11-8-5-7-3-1-2-4-9(7)10(12)6-8;8-7-10-1-4-11(9,5-2-10)6-3-10;1-2;1-2-3/h2-4,6-7,20,39H,1,5,8-19,21H2;2-5,14H,1H3;2*2-6,13H,1H3;2-7,12H,1H3;1-6,11-12H;7H,1-6H2;1H3;3H/q;;;;;;+1;; |
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| InChIKey | XYMVTQRPXUKBRK-UHFFFAOYSA-N |
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| XLogP | 19.17 |
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| TPSA | 265.16 Ų |
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| H-Bond Donors | 8 |
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| H-Bond Acceptors | 21 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 126 |
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| Complexity | — |
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Lipinski Rule of Five
4 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1915.44 |
| LogP ≤ 5 | 19.17 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 21 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 160778969?
The IUPAC name of CID 160778969 (CID 160778969) is not available.
What is the SMILES notation for CID 160778969?
The canonical SMILES for CID 160778969 is C=CC(=O)N1CCN(c2nc(OCCCN3CCOCC3)nc3c2CCN(c2c(F)c(O)cc4ccccc24)C3)CC1.CCl.COc1c(F)c(O)c2ccccc2c1Br.COc1cc(O)c2ccccc2c1.COc1cc(O)c2ccccc2c1Br.COc1cc2ccccc2c(O)c1F.F[N+]12CC[N+]([CH-]Cl)(CC1)CC2.Oc1cc(O)c2ccccc2c1.[B]=NS.
What is the InChIKey of CID 160778969?
The InChIKey is XYMVTQRPXUKBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O4.C11H8BrFO2.C11H9BrO2.C11H9FO2.C11H10O2.C10H8O2.C7H13ClFN2.CH3Cl.BHNS/c1-2-27(40)36-11-13-37(14-12-36)30-24-8-10-38(29-23-7-4-3-6-22(23)20-26(39)28(29)32)21-25(24)33-31(34-30)42-17-5-9-35-15-18-41-19-16-35;1-15-11-8(12)6-4-2-3-5-7(6)10(14)9(11)13;1-14-10-6-9(13)7-4-2-3-5-8(7)11(10)12;1-14-9-6-7-4-2-3-5-8(7)11(13)10(9)12;1-13-9-6-8-4-2-3-5-10(8)11(12)7-9;11-8-5-7-3-1-2-4-9(7)10(12)6-8;8-7-10-1-4-11(9,5-2-10)6-3-10;1-2;1-2-3/h2-4,6-7,20,39H,1,5,8-19,21H2;2-5,14H,1H3;2*2-6,13H,1H3;2-7,12H,1H3;1-6,11-12H;7H,1-6H2;1H3;3H/q;;;;;;+1;;.
What are the key properties of CID 160778969?
CID 160778969 has a molecular weight of 1915.44 g/mol, XLogP of 19.17, 13 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160778969 is sourced from PubChem (CID 160778969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).