CID 157136720

C139H194ClFMgN9NaO21Si2 — CID 157136720

IUPAC—
SMILESC1CCOC1.CCCCCCCC.CCCCCCCC.CCO.CCO.COC(=O)c1cc2c([nH]1)CCC/C2=C\c1ccccc1.COC(=O)c1cc2c([nH]1)CCCC2=O.COC(=O)c1cc2c([nH]1)CCCC2Cc1ccccc1.COC(=O)c1cc2c(n1COCC[Si](C)(C)C)CCC/C2=C\c1ccccc1.COC(=O)c1cc2c(n1COCC[Si](C)(C)C)CCCC2=O.N#Cc1cc2c([nH]1)CCCC2=O.NF.O=C(O)c1cc2c([nH]1)CCCC2Cc1ccccc1.[CH2-]c1ccccc1.[Cl-].[Mg+2].[Na+].[OH-]
InChIInChI=1S/C23H31NO3Si.C17H19NO2.C17H17NO2.C16H25NO4Si.C16H17NO2.C10H11NO3.C9H8N2O.2C8H18.C7H7.C4H8O.2C2H6O.ClH.FH2N.Mg.Na.H2O/c1-26-23(25)22-16-20-19(15-18-9-6-5-7-10-18)11-8-12-21(20)24(22)17-27-13-14-28(2,3)4;2*1-20-17(19)16-11-14-13(8-5-9-15(14)18-16)10-12-6-3-2-4-7-12;1-20-16(19)14-10-12-13(6-5-7-15(12)18)17(14)11-21-8-9-22(2,3)4;18-16(19)15-10-13-12(7-4-8-14(13)17-15)9-11-5-2-1-3-6-11;1-14-10(13)8-5-6-7(11-8)3-2-4-9(6)12;10-5-6-4-7-8(11-6)2-1-3-9(7)12;2*1-3-5-7-8-6-4-2;1-7-5-3-2-4-6-7;1-2-4-5-3-1;2*1-2-3;;1-2;;;/h5-7,9-10,15-16H,8,11-14,17H2,1-4H3;2-4,6-7,11,13,18H,5,8-10H2,1H3;2-4,6-7,10-11,18H,5,8-9H2,1H3;10H,5-9,11H2,1-4H3;1-3,5-6,10,12,17H,4,7-9H2,(H,18,19);5,11H,2-4H2,1H3;4,11H,1-3H2;2*3-8H2,1-2H3;2-6H,1H2;1-4H2;2*3H,2H2,1H3;1H;2H2;;;1H2/q;;;;;;;;;-1;;;;;;+2;+1;/p-2/b19-15+;;13-10+;;;;;;;;;;;;;;;
InChIKeyMTDXQMPAZKOGPQ-DVIXIOCSSA-L
MW2485.04 g/mol
LogP24.49
Rot. Bonds32

About CID 157136720

CID 157136720 (PubChem CID 157136720) has the molecular formula C139H194ClFMgN9NaO21Si2 and a molecular weight of 2485.04 g/mol.

Molecular Properties

Compound NameCID 157136720
PubChem CID157136720
Molecular FormulaC139H194ClFMgN9NaO21Si2
Molecular Weight2485.04 g/mol
Exact Mass2482.33
IUPAC Name—
SMILESC1CCOC1.CCCCCCCC.CCCCCCCC.CCO.CCO.COC(=O)c1cc2c([nH]1)CCC/C2=C\c1ccccc1.COC(=O)c1cc2c([nH]1)CCCC2=O.COC(=O)c1cc2c([nH]1)CCCC2Cc1ccccc1.COC(=O)c1cc2c(n1COCC[Si](C)(C)C)CCC/C2=C\c1ccccc1.COC(=O)c1cc2c(n1COCC[Si](C)(C)C)CCCC2=O.N#Cc1cc2c([nH]1)CCCC2=O.NF.O=C(O)c1cc2c([nH]1)CCCC2Cc1ccccc1.[CH2-]c1ccccc1.[Cl-].[Mg+2].[Na+].[OH-]
InChIInChI=1S/C23H31NO3Si.C17H19NO2.C17H17NO2.C16H25NO4Si.C16H17NO2.C10H11NO3.C9H8N2O.2C8H18.C7H7.C4H8O.2C2H6O.ClH.FH2N.Mg.Na.H2O/c1-26-23(25)22-16-20-19(15-18-9-6-5-7-10-18)11-8-12-21(20)24(22)17-27-13-14-28(2,3)4;2*1-20-17(19)16-11-14-13(8-5-9-15(14)18-16)10-12-6-3-2-4-7-12;1-20-16(19)14-10-12-13(6-5-7-15(12)18)17(14)11-21-8-9-22(2,3)4;18-16(19)15-10-13-12(7-4-8-14(13)17-15)9-11-5-2-1-3-6-11;1-14-10(13)8-5-6-7(11-8)3-2-4-9(6)12;10-5-6-4-7-8(11-6)2-1-3-9(7)12;2*1-3-5-7-8-6-4-2;1-7-5-3-2-4-6-7;1-2-4-5-3-1;2*1-2-3;;1-2;;;/h5-7,9-10,15-16H,8,11-14,17H2,1-4H3;2-4,6-7,11,13,18H,5,8-10H2,1H3;2-4,6-7,10-11,18H,5,8-9H2,1H3;10H,5-9,11H2,1-4H3;1-3,5-6,10,12,17H,4,7-9H2,(H,18,19);5,11H,2-4H2,1H3;4,11H,1-3H2;2*3-8H2,1-2H3;2-6H,1H2;1-4H2;2*3H,2H2,1H3;1H;2H2;;;1H2/q;;;;;;;;;-1;;;;;;+2;+1;/p-2/b19-15+;;13-10+;;;;;;;;;;;;;;;
InChIKeyMTDXQMPAZKOGPQ-DVIXIOCSSA-L
XLogP24.49
TPSA456.78 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms175
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002485.04
LogP ≤ 524.49
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157136720?
The IUPAC name of CID 157136720 (CID 157136720) is not available.
What is the SMILES notation for CID 157136720?
The canonical SMILES for CID 157136720 is C1CCOC1.CCCCCCCC.CCCCCCCC.CCO.CCO.COC(=O)c1cc2c([nH]1)CCC/C2=C\c1ccccc1.COC(=O)c1cc2c([nH]1)CCCC2=O.COC(=O)c1cc2c([nH]1)CCCC2Cc1ccccc1.COC(=O)c1cc2c(n1COCC[Si](C)(C)C)CCC/C2=C\c1ccccc1.COC(=O)c1cc2c(n1COCC[Si](C)(C)C)CCCC2=O.N#Cc1cc2c([nH]1)CCCC2=O.NF.O=C(O)c1cc2c([nH]1)CCCC2Cc1ccccc1.[CH2-]c1ccccc1.[Cl-].[Mg+2].[Na+].[OH-].
What is the InChIKey of CID 157136720?
The InChIKey is MTDXQMPAZKOGPQ-DVIXIOCSSA-L. The full InChI is InChI=1S/C23H31NO3Si.C17H19NO2.C17H17NO2.C16H25NO4Si.C16H17NO2.C10H11NO3.C9H8N2O.2C8H18.C7H7.C4H8O.2C2H6O.ClH.FH2N.Mg.Na.H2O/c1-26-23(25)22-16-20-19(15-18-9-6-5-7-10-18)11-8-12-21(20)24(22)17-27-13-14-28(2,3)4;2*1-20-17(19)16-11-14-13(8-5-9-15(14)18-16)10-12-6-3-2-4-7-12;1-20-16(19)14-10-12-13(6-5-7-15(12)18)17(14)11-21-8-9-22(2,3)4;18-16(19)15-10-13-12(7-4-8-14(13)17-15)9-11-5-2-1-3-6-11;1-14-10(13)8-5-6-7(11-8)3-2-4-9(6)12;10-5-6-4-7-8(11-6)2-1-3-9(7)12;2*1-3-5-7-8-6-4-2;1-7-5-3-2-4-6-7;1-2-4-5-3-1;2*1-2-3;;1-2;;;/h5-7,9-10,15-16H,8,11-14,17H2,1-4H3;2-4,6-7,11,13,18H,5,8-10H2,1H3;2-4,6-7,10-11,18H,5,8-9H2,1H3;10H,5-9,11H2,1-4H3;1-3,5-6,10,12,17H,4,7-9H2,(H,18,19);5,11H,2-4H2,1H3;4,11H,1-3H2;2*3-8H2,1-2H3;2-6H,1H2;1-4H2;2*3H,2H2,1H3;1H;2H2;;;1H2/q;;;;;;;;;-1;;;;;;+2;+1;/p-2/b19-15+;;13-10+;;;;;;;;;;;;;;;.
What are the key properties of CID 157136720?
CID 157136720 has a molecular weight of 2485.04 g/mol, XLogP of 24.49, 32 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157136720 is sourced from PubChem (CID 157136720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).