CID 167609882

C125H193BCl2N24NaO22S — CID 167609882

IUPAC—
SMILESC.C.C.C.CC1(C)CC(=O)CC(C)(C)O1.CC1(C)CC(O)CC(C)(C)O1.CC1(C)CC(OS(C)(=O)=O)CC(C)(C)O1.CC1(C)CC(n2cc(N)cn2)CC(C)(C)O1.CC1(C)CC(n2cc([N+](=O)[O-])cn2)CC(C)(C)O1.CO.Cc1cnc(Cl)nc1-c1ccc(C(=O)O)cc1.Cc1cnc(Nc2cnn(C3CC(C)(C)OC(C)(C)C3)c2)nc1-c1ccc(C(=O)CCC#N)cc1.Cc1cnc(Nc2cnn(C3CC(C)(C)OC(C)(C)C3)c2)nc1-c1ccc(C(=O)O)cc1.Cl.N#CCN.O=[N+]([O-])c1cn[nH]c1.[B].[H-].[Na+]
InChIInChI=1S/C27H32N6O2.C24H29N5O3.C12H9ClN2O2.C12H19N3O3.C12H21N3O.C10H20O4S.C9H18O2.C9H16O2.C3H3N3O2.C2H4N2.CH4O.4CH4.B.ClH.Na.H/c1-18-15-29-25(32-24(18)20-10-8-19(9-11-20)23(34)7-6-12-28)31-21-16-30-33(17-21)22-13-26(2,3)35-27(4,5)14-22;1-15-12-25-22(28-20(15)16-6-8-17(9-7-16)21(30)31)27-18-13-26-29(14-18)19-10-23(2,3)32-24(4,5)11-19;1-7-6-14-12(13)15-10(7)8-2-4-9(5-3-8)11(16)17;1-11(2)5-9(6-12(3,4)18-11)14-8-10(7-13-14)15(16)17;1-11(2)5-10(6-12(3,4)16-11)15-8-9(13)7-14-15;1-9(2)6-8(13-15(5,11)12)7-10(3,4)14-9;2*1-8(2)5-7(10)6-9(3,4)11-8;7-6(8)3-1-4-5-2-3;3-1-2-4;1-2;;;;;;;;/h8-11,15-17,22H,6-7,13-14H2,1-5H3,(H,29,31,32);6-9,12-14,19H,10-11H2,1-5H3,(H,30,31)(H,25,27,28);2-6H,1H3,(H,16,17);7-9H,5-6H2,1-4H3;7-8,10H,5-6,13H2,1-4H3;8H,6-7H2,1-5H3;7,10H,5-6H2,1-4H3;5-6H2,1-4H3;1-2H,(H,4,5);1,3H2;2H,1H3;4*1H4;;1H;;/q;;;;;;;;;;;;;;;;;+1;-1
InChIKeyPRIRTDWAIGJXPW-UHFFFAOYSA-N
MW2520.84 g/mol
LogP23.10
Rot. Bonds20

About CID 167609882

CID 167609882 (PubChem CID 167609882) has the molecular formula C125H193BCl2N24NaO22S and a molecular weight of 2520.84 g/mol.

Molecular Properties

Compound NameCID 167609882
PubChem CID167609882
Molecular FormulaC125H193BCl2N24NaO22S
Molecular Weight2520.84 g/mol
Exact Mass2518.38
IUPAC Name—
SMILESC.C.C.C.CC1(C)CC(=O)CC(C)(C)O1.CC1(C)CC(O)CC(C)(C)O1.CC1(C)CC(OS(C)(=O)=O)CC(C)(C)O1.CC1(C)CC(n2cc(N)cn2)CC(C)(C)O1.CC1(C)CC(n2cc([N+](=O)[O-])cn2)CC(C)(C)O1.CO.Cc1cnc(Cl)nc1-c1ccc(C(=O)O)cc1.Cc1cnc(Nc2cnn(C3CC(C)(C)OC(C)(C)C3)c2)nc1-c1ccc(C(=O)CCC#N)cc1.Cc1cnc(Nc2cnn(C3CC(C)(C)OC(C)(C)C3)c2)nc1-c1ccc(C(=O)O)cc1.Cl.N#CCN.O=[N+]([O-])c1cn[nH]c1.[B].[H-].[Na+]
InChIInChI=1S/C27H32N6O2.C24H29N5O3.C12H9ClN2O2.C12H19N3O3.C12H21N3O.C10H20O4S.C9H18O2.C9H16O2.C3H3N3O2.C2H4N2.CH4O.4CH4.B.ClH.Na.H/c1-18-15-29-25(32-24(18)20-10-8-19(9-11-20)23(34)7-6-12-28)31-21-16-30-33(17-21)22-13-26(2,3)35-27(4,5)14-22;1-15-12-25-22(28-20(15)16-6-8-17(9-7-16)21(30)31)27-18-13-26-29(14-18)19-10-23(2,3)32-24(4,5)11-19;1-7-6-14-12(13)15-10(7)8-2-4-9(5-3-8)11(16)17;1-11(2)5-9(6-12(3,4)18-11)14-8-10(7-13-14)15(16)17;1-11(2)5-10(6-12(3,4)16-11)15-8-9(13)7-14-15;1-9(2)6-8(13-15(5,11)12)7-10(3,4)14-9;2*1-8(2)5-7(10)6-9(3,4)11-8;7-6(8)3-1-4-5-2-3;3-1-2-4;1-2;;;;;;;;/h8-11,15-17,22H,6-7,13-14H2,1-5H3,(H,29,31,32);6-9,12-14,19H,10-11H2,1-5H3,(H,30,31)(H,25,27,28);2-6H,1H3,(H,16,17);7-9H,5-6H2,1-4H3;7-8,10H,5-6,13H2,1-4H3;8H,6-7H2,1-5H3;7,10H,5-6H2,1-4H3;5-6H2,1-4H3;1-2H,(H,4,5);1,3H2;2H,1H3;4*1H4;;1H;;/q;;;;;;;;;;;;;;;;;+1;-1
InChIKeyPRIRTDWAIGJXPW-UHFFFAOYSA-N
XLogP23.10
TPSA644.44 Ų
H-Bond Donors9
H-Bond Acceptors41
Rotatable Bonds20
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002520.84
LogP ≤ 523.10
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167609882?
The IUPAC name of CID 167609882 (CID 167609882) is not available.
What is the SMILES notation for CID 167609882?
The canonical SMILES for CID 167609882 is C.C.C.C.CC1(C)CC(=O)CC(C)(C)O1.CC1(C)CC(O)CC(C)(C)O1.CC1(C)CC(OS(C)(=O)=O)CC(C)(C)O1.CC1(C)CC(n2cc(N)cn2)CC(C)(C)O1.CC1(C)CC(n2cc([N+](=O)[O-])cn2)CC(C)(C)O1.CO.Cc1cnc(Cl)nc1-c1ccc(C(=O)O)cc1.Cc1cnc(Nc2cnn(C3CC(C)(C)OC(C)(C)C3)c2)nc1-c1ccc(C(=O)CCC#N)cc1.Cc1cnc(Nc2cnn(C3CC(C)(C)OC(C)(C)C3)c2)nc1-c1ccc(C(=O)O)cc1.Cl.N#CCN.O=[N+]([O-])c1cn[nH]c1.[B].[H-].[Na+].
What is the InChIKey of CID 167609882?
The InChIKey is PRIRTDWAIGJXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2.C24H29N5O3.C12H9ClN2O2.C12H19N3O3.C12H21N3O.C10H20O4S.C9H18O2.C9H16O2.C3H3N3O2.C2H4N2.CH4O.4CH4.B.ClH.Na.H/c1-18-15-29-25(32-24(18)20-10-8-19(9-11-20)23(34)7-6-12-28)31-21-16-30-33(17-21)22-13-26(2,3)35-27(4,5)14-22;1-15-12-25-22(28-20(15)16-6-8-17(9-7-16)21(30)31)27-18-13-26-29(14-18)19-10-23(2,3)32-24(4,5)11-19;1-7-6-14-12(13)15-10(7)8-2-4-9(5-3-8)11(16)17;1-11(2)5-9(6-12(3,4)18-11)14-8-10(7-13-14)15(16)17;1-11(2)5-10(6-12(3,4)16-11)15-8-9(13)7-14-15;1-9(2)6-8(13-15(5,11)12)7-10(3,4)14-9;2*1-8(2)5-7(10)6-9(3,4)11-8;7-6(8)3-1-4-5-2-3;3-1-2-4;1-2;;;;;;;;/h8-11,15-17,22H,6-7,13-14H2,1-5H3,(H,29,31,32);6-9,12-14,19H,10-11H2,1-5H3,(H,30,31)(H,25,27,28);2-6H,1H3,(H,16,17);7-9H,5-6H2,1-4H3;7-8,10H,5-6,13H2,1-4H3;8H,6-7H2,1-5H3;7,10H,5-6H2,1-4H3;5-6H2,1-4H3;1-2H,(H,4,5);1,3H2;2H,1H3;4*1H4;;1H;;/q;;;;;;;;;;;;;;;;;+1;-1.
What are the key properties of CID 167609882?
CID 167609882 has a molecular weight of 2520.84 g/mol, XLogP of 23.10, 20 rotatable bonds, 9 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167609882 is sourced from PubChem (CID 167609882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).