CID 159068637

C150H224BClFLi4N25O40PS2- — CID 159068637

IUPAC—
SMILESCC(C)(C)OC(=O)NCCCCCCO.CC(C)(C)OC(=O)NCCCCCCn1cc(-c2c[c-]ccc2)cn1.CC(C)(C)OC(=O)NCCCCCCn1cc(-c2cccc(C(=O)Nc3cn(C4CCOCC4)nc3C(=O)[O-])c2)cn1.CC(C)(C)OC(=O)NCCCCOS(C)(=O)=O.COC(=O)c1nn(C2CCOCC2)cc1N.COC(=O)c1nn(C2CCOCC2)cc1NC(=O)c1cccc(-c2cnn(CCCCCCN)c2)c1.Cc1cccc(-c2cn[nH]c2)c1.Cc1cccc(-c2cnn(CCCCCCNC(=O)OC(C)(C)C)c2)c1.O=BP.O=C=O.O=C=O.O=C=O.O=S([O-])Cl.OC1CCCO1.OC1CCCO1.[2H]CF.[Li+].[Li+].[Li+].[Li+].[OH-].[OH-]
InChIInChI=1S/C30H40N6O6.C26H34N6O4.C21H31N3O2.C20H28N3O2.C11H23NO3.C10H15N3O3.C10H10N2.C10H21NO5S.2C4H8O2.CH3F.3CO2.BH2OP.ClHO2S.4Li.2H2O/c1-30(2,3)42-29(40)31-13-6-4-5-7-14-35-19-23(18-32-35)21-9-8-10-22(17-21)27(37)33-25-20-36(34-26(25)28(38)39)24-11-15-41-16-12-24;1-35-26(34)24-23(18-32(30-24)22-9-13-36-14-10-22)29-25(33)20-8-6-7-19(15-20)21-16-28-31(17-21)12-5-3-2-4-11-27;1-17-10-9-11-18(14-17)19-15-23-24(16-19)13-8-6-5-7-12-22-20(25)26-21(2,3)4;1-20(2,3)25-19(24)21-13-9-4-5-10-14-23-16-18(15-22-23)17-11-7-6-8-12-17;1-11(2,3)15-10(14)12-8-6-4-5-7-9-13;1-15-10(14)9-8(11)6-13(12-9)7-2-4-16-5-3-7;1-8-3-2-4-9(5-8)10-6-11-12-7-10;1-10(2,3)16-9(12)11-7-5-6-8-15-17(4,13)14;2*5-4-2-1-3-6-4;1-2;4*2-1-3;1-4(2)3;;;;;;/h8-10,17-20,24H,4-7,11-16H2,1-3H3,(H,31,40)(H,33,37)(H,38,39);6-8,15-18,22H,2-5,9-14,27H2,1H3,(H,29,33);9-11,14-16H,5-8,12-13H2,1-4H3,(H,22,25);6-7,11-12,15-16H,4-5,9-10,13-14H2,1-3H3,(H,21,24);13H,4-9H2,1-3H3,(H,12,14);6-7H,2-5,11H2,1H3;2-7H,1H3,(H,11,12);5-8H2,1-4H3,(H,11,12);2*4-5H,1-3H2;1H3;;;;3H2;(H,2,3);;;;;2*1H2/q;;;-1;;;;;;;;;;;;;4*+1;;/p-4/i;;;;;;;;;;1D;;;;;;;;;;;
InChIKeyYNRVTTXAKMRNQC-LDORYNKLSA-J
MW3206.72 g/mol
LogP9.73
Rot. Bonds54

About CID 159068637

CID 159068637 (PubChem CID 159068637) has the molecular formula C150H224BClFLi4N25O40PS2- and a molecular weight of 3206.72 g/mol.

Molecular Properties

Compound NameCID 159068637
PubChem CID159068637
Molecular FormulaC150H224BClFLi4N25O40PS2-
Molecular Weight3206.72 g/mol
Exact Mass3204.59
IUPAC Name—
SMILESCC(C)(C)OC(=O)NCCCCCCO.CC(C)(C)OC(=O)NCCCCCCn1cc(-c2c[c-]ccc2)cn1.CC(C)(C)OC(=O)NCCCCCCn1cc(-c2cccc(C(=O)Nc3cn(C4CCOCC4)nc3C(=O)[O-])c2)cn1.CC(C)(C)OC(=O)NCCCCOS(C)(=O)=O.COC(=O)c1nn(C2CCOCC2)cc1N.COC(=O)c1nn(C2CCOCC2)cc1NC(=O)c1cccc(-c2cnn(CCCCCCN)c2)c1.Cc1cccc(-c2cn[nH]c2)c1.Cc1cccc(-c2cnn(CCCCCCNC(=O)OC(C)(C)C)c2)c1.O=BP.O=C=O.O=C=O.O=C=O.O=S([O-])Cl.OC1CCCO1.OC1CCCO1.[2H]CF.[Li+].[Li+].[Li+].[Li+].[OH-].[OH-]
InChIInChI=1S/C30H40N6O6.C26H34N6O4.C21H31N3O2.C20H28N3O2.C11H23NO3.C10H15N3O3.C10H10N2.C10H21NO5S.2C4H8O2.CH3F.3CO2.BH2OP.ClHO2S.4Li.2H2O/c1-30(2,3)42-29(40)31-13-6-4-5-7-14-35-19-23(18-32-35)21-9-8-10-22(17-21)27(37)33-25-20-36(34-26(25)28(38)39)24-11-15-41-16-12-24;1-35-26(34)24-23(18-32(30-24)22-9-13-36-14-10-22)29-25(33)20-8-6-7-19(15-20)21-16-28-31(17-21)12-5-3-2-4-11-27;1-17-10-9-11-18(14-17)19-15-23-24(16-19)13-8-6-5-7-12-22-20(25)26-21(2,3)4;1-20(2,3)25-19(24)21-13-9-4-5-10-14-23-16-18(15-22-23)17-11-7-6-8-12-17;1-11(2,3)15-10(14)12-8-6-4-5-7-9-13;1-15-10(14)9-8(11)6-13(12-9)7-2-4-16-5-3-7;1-8-3-2-4-9(5-8)10-6-11-12-7-10;1-10(2,3)16-9(12)11-7-5-6-8-15-17(4,13)14;2*5-4-2-1-3-6-4;1-2;4*2-1-3;1-4(2)3;;;;;;/h8-10,17-20,24H,4-7,11-16H2,1-3H3,(H,31,40)(H,33,37)(H,38,39);6-8,15-18,22H,2-5,9-14,27H2,1H3,(H,29,33);9-11,14-16H,5-8,12-13H2,1-4H3,(H,22,25);6-7,11-12,15-16H,4-5,9-10,13-14H2,1-3H3,(H,21,24);13H,4-9H2,1-3H3,(H,12,14);6-7H,2-5,11H2,1H3;2-7H,1H3,(H,11,12);5-8H2,1-4H3,(H,11,12);2*4-5H,1-3H2;1H3;;;;3H2;(H,2,3);;;;;2*1H2/q;;;-1;;;;;;;;;;;;;4*+1;;/p-4/i;;;;;;;;;;1D;;;;;;;;;;;
InChIKeyYNRVTTXAKMRNQC-LDORYNKLSA-J
XLogP9.73
TPSA917.87 Ų
H-Bond Donors13
H-Bond Acceptors57
Rotatable Bonds54
Heavy Atoms225
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003206.72
LogP ≤ 59.73
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1057

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': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159068637?
The IUPAC name of CID 159068637 (CID 159068637) is not available.
What is the SMILES notation for CID 159068637?
The canonical SMILES for CID 159068637 is CC(C)(C)OC(=O)NCCCCCCO.CC(C)(C)OC(=O)NCCCCCCn1cc(-c2c[c-]ccc2)cn1.CC(C)(C)OC(=O)NCCCCCCn1cc(-c2cccc(C(=O)Nc3cn(C4CCOCC4)nc3C(=O)[O-])c2)cn1.CC(C)(C)OC(=O)NCCCCOS(C)(=O)=O.COC(=O)c1nn(C2CCOCC2)cc1N.COC(=O)c1nn(C2CCOCC2)cc1NC(=O)c1cccc(-c2cnn(CCCCCCN)c2)c1.Cc1cccc(-c2cn[nH]c2)c1.Cc1cccc(-c2cnn(CCCCCCNC(=O)OC(C)(C)C)c2)c1.O=BP.O=C=O.O=C=O.O=C=O.O=S([O-])Cl.OC1CCCO1.OC1CCCO1.[2H]CF.[Li+].[Li+].[Li+].[Li+].[OH-].[OH-].
What is the InChIKey of CID 159068637?
The InChIKey is YNRVTTXAKMRNQC-LDORYNKLSA-J. The full InChI is InChI=1S/C30H40N6O6.C26H34N6O4.C21H31N3O2.C20H28N3O2.C11H23NO3.C10H15N3O3.C10H10N2.C10H21NO5S.2C4H8O2.CH3F.3CO2.BH2OP.ClHO2S.4Li.2H2O/c1-30(2,3)42-29(40)31-13-6-4-5-7-14-35-19-23(18-32-35)21-9-8-10-22(17-21)27(37)33-25-20-36(34-26(25)28(38)39)24-11-15-41-16-12-24;1-35-26(34)24-23(18-32(30-24)22-9-13-36-14-10-22)29-25(33)20-8-6-7-19(15-20)21-16-28-31(17-21)12-5-3-2-4-11-27;1-17-10-9-11-18(14-17)19-15-23-24(16-19)13-8-6-5-7-12-22-20(25)26-21(2,3)4;1-20(2,3)25-19(24)21-13-9-4-5-10-14-23-16-18(15-22-23)17-11-7-6-8-12-17;1-11(2,3)15-10(14)12-8-6-4-5-7-9-13;1-15-10(14)9-8(11)6-13(12-9)7-2-4-16-5-3-7;1-8-3-2-4-9(5-8)10-6-11-12-7-10;1-10(2,3)16-9(12)11-7-5-6-8-15-17(4,13)14;2*5-4-2-1-3-6-4;1-2;4*2-1-3;1-4(2)3;;;;;;/h8-10,17-20,24H,4-7,11-16H2,1-3H3,(H,31,40)(H,33,37)(H,38,39);6-8,15-18,22H,2-5,9-14,27H2,1H3,(H,29,33);9-11,14-16H,5-8,12-13H2,1-4H3,(H,22,25);6-7,11-12,15-16H,4-5,9-10,13-14H2,1-3H3,(H,21,24);13H,4-9H2,1-3H3,(H,12,14);6-7H,2-5,11H2,1H3;2-7H,1H3,(H,11,12);5-8H2,1-4H3,(H,11,12);2*4-5H,1-3H2;1H3;;;;3H2;(H,2,3);;;;;2*1H2/q;;;-1;;;;;;;;;;;;;4*+1;;/p-4/i;;;;;;;;;;1D;;;;;;;;;;;.
What are the key properties of CID 159068637?
CID 159068637 has a molecular weight of 3206.72 g/mol, XLogP of 9.73, 54 rotatable bonds, 13 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159068637 is sourced from PubChem (CID 159068637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).