CID 164967878

C145H242Cl2Cs2FKN3NaO66S2 — CID 164967878

IUPAC—
SMILESC.COCC(COC)OCC(C)COC(COC)COC.COCC(COC)OCC(COC(COC)COC)Oc1ccc2c(c1)c(C(=O)Oc1c(C)cc(C(=O)OC)cc1C)c1cc(OC(COC(COC)COC)COC(COC)COC)ccc1[n+]2CCCS(=O)(=O)[O-].COCC(COC)OCC(COC(COC)COC)Oc1ccc2nc3ccc(OC(COC(COC)COC)COC(COC)COC)cc3c(C(=O)Oc3c(C)cc(C(=O)OC)cc3C)c2c1.COCC(COC)OCC(O)COC(COC)COC.COCC(O)COC.ClCC1CO1.NCl.O=CO[O-].O=CO[O-].O=S1(=O)CCCO1.[2H]CF.[Cs+].[Cs+].[H-].[K+].[Na+].[OH-]
InChIInChI=1S/C53H77NO21S.C50H71NO18.C14H30O6.C13H28O7.C5H12O3.C3H5ClO.C3H6O3S.CH3F.2CH2O3.CH4.ClH2N.2Cs.K.Na.H2O.H/c1-35-19-37(52(55)68-11)20-36(2)51(35)75-53(56)50-46-21-38(73-44(31-69-40(23-60-3)24-61-4)32-70-41(25-62-5)26-63-6)13-15-48(46)54(17-12-18-76(57,58)59)49-16-14-39(22-47(49)50)74-45(33-71-42(27-64-7)28-65-8)34-72-43(29-66-9)30-67-10;1-32-16-34(49(52)62-11)17-33(2)48(32)69-50(53)47-43-18-35(67-41(28-63-37(20-54-3)21-55-4)29-64-38(22-56-5)23-57-6)12-14-45(43)51-46-15-13-36(19-44(46)47)68-42(30-65-39(24-58-7)25-59-8)31-66-40(26-60-9)27-61-10;1-12(6-19-13(8-15-2)9-16-3)7-20-14(10-17-4)11-18-5;1-15-7-12(8-16-2)19-5-11(14)6-20-13(9-17-3)10-18-4;1-7-3-5(6)4-8-2;4-1-3-2-5-3;4-7(5)3-1-2-6-7;1-2;2*2-1-4-3;;1-2;;;;;;/h13-16,19-22,40-45H,12,17-18,23-34H2,1-11H3;12-19,37-42H,20-31H2,1-11H3;12-14H,6-11H2,1-5H3;11-14H,5-10H2,1-4H3;5-6H,3-4H2,1-2H3;3H,1-2H2;1-3H2;1H3;2*1,3H;1H4;2H2;;;;;1H2;/q;;;;;;;;;;;;4*+1;;-1/p-3/i;;;;;;;1D;;;;;;;;;;
InChIKeyAQMFXIHGLFFFBF-CLIJUTBYSA-K
MW3566.43 g/mol
LogP-3.91
Rot. Bonds109

About CID 164967878

CID 164967878 (PubChem CID 164967878) has the molecular formula C145H242Cl2Cs2FKN3NaO66S2 and a molecular weight of 3566.43 g/mol.

Molecular Properties

Compound NameCID 164967878
PubChem CID164967878
Molecular FormulaC145H242Cl2Cs2FKN3NaO66S2
Molecular Weight3566.43 g/mol
Exact Mass3563.22
IUPAC Name—
SMILESC.COCC(COC)OCC(C)COC(COC)COC.COCC(COC)OCC(COC(COC)COC)Oc1ccc2c(c1)c(C(=O)Oc1c(C)cc(C(=O)OC)cc1C)c1cc(OC(COC(COC)COC)COC(COC)COC)ccc1[n+]2CCCS(=O)(=O)[O-].COCC(COC)OCC(COC(COC)COC)Oc1ccc2nc3ccc(OC(COC(COC)COC)COC(COC)COC)cc3c(C(=O)Oc3c(C)cc(C(=O)OC)cc3C)c2c1.COCC(COC)OCC(O)COC(COC)COC.COCC(O)COC.ClCC1CO1.NCl.O=CO[O-].O=CO[O-].O=S1(=O)CCCO1.[2H]CF.[Cs+].[Cs+].[H-].[K+].[Na+].[OH-]
InChIInChI=1S/C53H77NO21S.C50H71NO18.C14H30O6.C13H28O7.C5H12O3.C3H5ClO.C3H6O3S.CH3F.2CH2O3.CH4.ClH2N.2Cs.K.Na.H2O.H/c1-35-19-37(52(55)68-11)20-36(2)51(35)75-53(56)50-46-21-38(73-44(31-69-40(23-60-3)24-61-4)32-70-41(25-62-5)26-63-6)13-15-48(46)54(17-12-18-76(57,58)59)49-16-14-39(22-47(49)50)74-45(33-71-42(27-64-7)28-65-8)34-72-43(29-66-9)30-67-10;1-32-16-34(49(52)62-11)17-33(2)48(32)69-50(53)47-43-18-35(67-41(28-63-37(20-54-3)21-55-4)29-64-38(22-56-5)23-57-6)12-14-45(43)51-46-15-13-36(19-44(46)47)68-42(30-65-39(24-58-7)25-59-8)31-66-40(26-60-9)27-61-10;1-12(6-19-13(8-15-2)9-16-3)7-20-14(10-17-4)11-18-5;1-15-7-12(8-16-2)19-5-11(14)6-20-13(9-17-3)10-18-4;1-7-3-5(6)4-8-2;4-1-3-2-5-3;4-7(5)3-1-2-6-7;1-2;2*2-1-4-3;;1-2;;;;;;/h13-16,19-22,40-45H,12,17-18,23-34H2,1-11H3;12-19,37-42H,20-31H2,1-11H3;12-14H,6-11H2,1-5H3;11-14H,5-10H2,1-4H3;5-6H,3-4H2,1-2H3;3H,1-2H2;1-3H2;1H3;2*1,3H;1H4;2H2;;;;;1H2;/q;;;;;;;;;;;;4*+1;;-1/p-3/i;;;;;;;1D;;;;;;;;;;
InChIKeyAQMFXIHGLFFFBF-CLIJUTBYSA-K
XLogP-3.91
TPSA817.93 Ų
H-Bond Donors3
H-Bond Acceptors68
Rotatable Bonds109
Heavy Atoms223
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003566.43
LogP ≤ 5-3.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1068

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 164967878?
The IUPAC name of CID 164967878 (CID 164967878) is not available.
What is the SMILES notation for CID 164967878?
The canonical SMILES for CID 164967878 is C.COCC(COC)OCC(C)COC(COC)COC.COCC(COC)OCC(COC(COC)COC)Oc1ccc2c(c1)c(C(=O)Oc1c(C)cc(C(=O)OC)cc1C)c1cc(OC(COC(COC)COC)COC(COC)COC)ccc1[n+]2CCCS(=O)(=O)[O-].COCC(COC)OCC(COC(COC)COC)Oc1ccc2nc3ccc(OC(COC(COC)COC)COC(COC)COC)cc3c(C(=O)Oc3c(C)cc(C(=O)OC)cc3C)c2c1.COCC(COC)OCC(O)COC(COC)COC.COCC(O)COC.ClCC1CO1.NCl.O=CO[O-].O=CO[O-].O=S1(=O)CCCO1.[2H]CF.[Cs+].[Cs+].[H-].[K+].[Na+].[OH-].
What is the InChIKey of CID 164967878?
The InChIKey is AQMFXIHGLFFFBF-CLIJUTBYSA-K. The full InChI is InChI=1S/C53H77NO21S.C50H71NO18.C14H30O6.C13H28O7.C5H12O3.C3H5ClO.C3H6O3S.CH3F.2CH2O3.CH4.ClH2N.2Cs.K.Na.H2O.H/c1-35-19-37(52(55)68-11)20-36(2)51(35)75-53(56)50-46-21-38(73-44(31-69-40(23-60-3)24-61-4)32-70-41(25-62-5)26-63-6)13-15-48(46)54(17-12-18-76(57,58)59)49-16-14-39(22-47(49)50)74-45(33-71-42(27-64-7)28-65-8)34-72-43(29-66-9)30-67-10;1-32-16-34(49(52)62-11)17-33(2)48(32)69-50(53)47-43-18-35(67-41(28-63-37(20-54-3)21-55-4)29-64-38(22-56-5)23-57-6)12-14-45(43)51-46-15-13-36(19-44(46)47)68-42(30-65-39(24-58-7)25-59-8)31-66-40(26-60-9)27-61-10;1-12(6-19-13(8-15-2)9-16-3)7-20-14(10-17-4)11-18-5;1-15-7-12(8-16-2)19-5-11(14)6-20-13(9-17-3)10-18-4;1-7-3-5(6)4-8-2;4-1-3-2-5-3;4-7(5)3-1-2-6-7;1-2;2*2-1-4-3;;1-2;;;;;;/h13-16,19-22,40-45H,12,17-18,23-34H2,1-11H3;12-19,37-42H,20-31H2,1-11H3;12-14H,6-11H2,1-5H3;11-14H,5-10H2,1-4H3;5-6H,3-4H2,1-2H3;3H,1-2H2;1-3H2;1H3;2*1,3H;1H4;2H2;;;;;1H2;/q;;;;;;;;;;;;4*+1;;-1/p-3/i;;;;;;;1D;;;;;;;;;;.
What are the key properties of CID 164967878?
CID 164967878 has a molecular weight of 3566.43 g/mol, XLogP of -3.91, 109 rotatable bonds, 3 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164967878 is sourced from PubChem (CID 164967878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).