CID 167545613

C101H133BCl3N21NaO26S — CID 167545613

IUPAC—
SMILESCC1CCC2(CC1)OCCO2.CO.CO.CS(=O)(=O)Cl.Cc1cnc(Cl)nc1-c1ccc(C(=O)O)cc1.Cc1cnc(Nc2cnn(C3CCC(=O)CC3)c2)nc1-c1ccc(C(=O)O)cc1.Cc1cnc(Nc2cnn(C3CCC4(CC3)OCCO4)c2)nc1-c1ccc(C(=O)O)cc1.Cl.Nc1cnn(C2CCC3(CC2)OCCO3)c1.O=[N+]([O-])c1cn[nH]c1.O=[N+]([O-])c1cnn(C2CCC3(CC2)OCCO3)c1.OC1CCC2(CC1)OCCO2.[B].[H-].[Na+]
InChIInChI=1S/C23H25N5O4.C21H21N5O3.C12H9ClN2O2.C11H15N3O4.C11H17N3O2.C9H16O2.C8H14O3.C3H3N3O2.CH3ClO2S.2CH4O.B.ClH.Na.H/c1-15-12-24-22(27-20(15)16-2-4-17(5-3-16)21(29)30)26-18-13-25-28(14-18)19-6-8-23(9-7-19)31-10-11-32-23;1-13-10-22-21(25-19(13)14-2-4-15(5-3-14)20(28)29)24-16-11-23-26(12-16)17-6-8-18(27)9-7-17;1-7-6-14-12(13)15-10(7)8-2-4-9(5-3-8)11(16)17;15-14(16)10-7-12-13(8-10)9-1-3-11(4-2-9)17-5-6-18-11;12-9-7-13-14(8-9)10-1-3-11(4-2-10)15-5-6-16-11;1-8-2-4-9(5-3-8)10-6-7-11-9;9-7-1-3-8(4-2-7)10-5-6-11-8;7-6(8)3-1-4-5-2-3;1-5(2,3)4;2*1-2;;;;/h2-5,12-14,19H,6-11H2,1H3,(H,29,30)(H,24,26,27);2-5,10-12,17H,6-9H2,1H3,(H,28,29)(H,22,24,25);2-6H,1H3,(H,16,17);7-9H,1-6H2;7-8,10H,1-6,12H2;8H,2-7H2,1H3;7,9H,1-6H2;1-2H,(H,4,5);1H3;2*2H,1H3;;1H;;/q;;;;;;;;;;;;;+1;-1
InChIKeyONKHXNDOMIEDQM-UHFFFAOYSA-N
MW2229.52 g/mol
LogP12.98
Rot. Bonds16

About CID 167545613

CID 167545613 (PubChem CID 167545613) has the molecular formula C101H133BCl3N21NaO26S and a molecular weight of 2229.52 g/mol.

Molecular Properties

Compound NameCID 167545613
PubChem CID167545613
Molecular FormulaC101H133BCl3N21NaO26S
Molecular Weight2229.52 g/mol
Exact Mass2226.85
IUPAC Name—
SMILESCC1CCC2(CC1)OCCO2.CO.CO.CS(=O)(=O)Cl.Cc1cnc(Cl)nc1-c1ccc(C(=O)O)cc1.Cc1cnc(Nc2cnn(C3CCC(=O)CC3)c2)nc1-c1ccc(C(=O)O)cc1.Cc1cnc(Nc2cnn(C3CCC4(CC3)OCCO4)c2)nc1-c1ccc(C(=O)O)cc1.Cl.Nc1cnn(C2CCC3(CC2)OCCO3)c1.O=[N+]([O-])c1cn[nH]c1.O=[N+]([O-])c1cnn(C2CCC3(CC2)OCCO3)c1.OC1CCC2(CC1)OCCO2.[B].[H-].[Na+]
InChIInChI=1S/C23H25N5O4.C21H21N5O3.C12H9ClN2O2.C11H15N3O4.C11H17N3O2.C9H16O2.C8H14O3.C3H3N3O2.CH3ClO2S.2CH4O.B.ClH.Na.H/c1-15-12-24-22(27-20(15)16-2-4-17(5-3-16)21(29)30)26-18-13-25-28(14-18)19-6-8-23(9-7-19)31-10-11-32-23;1-13-10-22-21(25-19(13)14-2-4-15(5-3-14)20(28)29)24-16-11-23-26(12-16)17-6-8-18(27)9-7-17;1-7-6-14-12(13)15-10(7)8-2-4-9(5-3-8)11(16)17;15-14(16)10-7-12-13(8-10)9-1-3-11(4-2-9)17-5-6-18-11;12-9-7-13-14(8-9)10-1-3-11(4-2-10)15-5-6-16-11;1-8-2-4-9(5-3-8)10-6-7-11-9;9-7-1-3-8(4-2-7)10-5-6-11-8;7-6(8)3-1-4-5-2-3;1-5(2,3)4;2*1-2;;;;/h2-5,12-14,19H,6-11H2,1H3,(H,29,30)(H,24,26,27);2-5,10-12,17H,6-9H2,1H3,(H,28,29)(H,22,24,25);2-6H,1H3,(H,16,17);7-9H,1-6H2;7-8,10H,1-6,12H2;8H,2-7H2,1H3;7,9H,1-6H2;1-2H,(H,4,5);1H3;2*2H,1H3;;1H;;/q;;;;;;;;;;;;;+1;-1
InChIKeyONKHXNDOMIEDQM-UHFFFAOYSA-N
XLogP12.98
TPSA629.76 Ų
H-Bond Donors10
H-Bond Acceptors41
Rotatable Bonds16
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002229.52
LogP ≤ 512.98
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167545613?
The IUPAC name of CID 167545613 (CID 167545613) is not available.
What is the SMILES notation for CID 167545613?
The canonical SMILES for CID 167545613 is CC1CCC2(CC1)OCCO2.CO.CO.CS(=O)(=O)Cl.Cc1cnc(Cl)nc1-c1ccc(C(=O)O)cc1.Cc1cnc(Nc2cnn(C3CCC(=O)CC3)c2)nc1-c1ccc(C(=O)O)cc1.Cc1cnc(Nc2cnn(C3CCC4(CC3)OCCO4)c2)nc1-c1ccc(C(=O)O)cc1.Cl.Nc1cnn(C2CCC3(CC2)OCCO3)c1.O=[N+]([O-])c1cn[nH]c1.O=[N+]([O-])c1cnn(C2CCC3(CC2)OCCO3)c1.OC1CCC2(CC1)OCCO2.[B].[H-].[Na+].
What is the InChIKey of CID 167545613?
The InChIKey is ONKHXNDOMIEDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4.C21H21N5O3.C12H9ClN2O2.C11H15N3O4.C11H17N3O2.C9H16O2.C8H14O3.C3H3N3O2.CH3ClO2S.2CH4O.B.ClH.Na.H/c1-15-12-24-22(27-20(15)16-2-4-17(5-3-16)21(29)30)26-18-13-25-28(14-18)19-6-8-23(9-7-19)31-10-11-32-23;1-13-10-22-21(25-19(13)14-2-4-15(5-3-14)20(28)29)24-16-11-23-26(12-16)17-6-8-18(27)9-7-17;1-7-6-14-12(13)15-10(7)8-2-4-9(5-3-8)11(16)17;15-14(16)10-7-12-13(8-10)9-1-3-11(4-2-9)17-5-6-18-11;12-9-7-13-14(8-9)10-1-3-11(4-2-10)15-5-6-16-11;1-8-2-4-9(5-3-8)10-6-7-11-9;9-7-1-3-8(4-2-7)10-5-6-11-8;7-6(8)3-1-4-5-2-3;1-5(2,3)4;2*1-2;;;;/h2-5,12-14,19H,6-11H2,1H3,(H,29,30)(H,24,26,27);2-5,10-12,17H,6-9H2,1H3,(H,28,29)(H,22,24,25);2-6H,1H3,(H,16,17);7-9H,1-6H2;7-8,10H,1-6,12H2;8H,2-7H2,1H3;7,9H,1-6H2;1-2H,(H,4,5);1H3;2*2H,1H3;;1H;;/q;;;;;;;;;;;;;+1;-1.
What are the key properties of CID 167545613?
CID 167545613 has a molecular weight of 2229.52 g/mol, XLogP of 12.98, 16 rotatable bonds, 10 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167545613 is sourced from PubChem (CID 167545613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).