CID 172949251

C58H79BBrCl2N12NaO13 — CID 172949251

IUPAC—
SMILESC.C1CCOC1.CC(O)C(C)(C)O.CO.COC(=O)c1cc(-c2c(Cl)cnn2C)cc(C)n1.COC(=O)c1cc(-c2ccnn2C)cc(C)n1.COC(=O)c1cc(Br)cc(C)n1.Cc1cc(-c2c(Cl)cnn2C)cc(C(=O)O)n1.[B]/C=C/C=N\NC.[Na+].[OH-]
InChIInChI=1S/C12H12ClN3O2.C12H13N3O2.C11H10ClN3O2.C8H8BrNO2.C5H12O2.C4H7BN2.C4H8O.CH4O.CH4.Na.H2O/c1-7-4-8(5-10(15-7)12(17)18-3)11-9(13)6-14-16(11)2;1-8-6-9(11-4-5-13-15(11)2)7-10(14-8)12(16)17-3;1-6-3-7(4-9(14-6)11(16)17)10-8(12)5-13-15(10)2;1-5-3-6(9)4-7(10-5)8(11)12-2;1-4(6)5(2,3)7;1-6-7-4-2-3-5;1-2-4-5-3-1;1-2;;;/h4-6H,1-3H3;4-7H,1-3H3;3-5H,1-2H3,(H,16,17);3-4H,1-2H3;4,6-7H,1-3H3;2-4,6H,1H3;1-4H2;2H,1H3;1H4;;1H2/q;;;;;;;;;+1;/p-1/b;;;;;3-2+,7-4-;;;;;
InChIKeyCYHSDEUXCLJEJB-OZGAIOPFSA-M
MW1336.95 g/mol
LogP5.77
Rot. Bonds10

About CID 172949251

CID 172949251 (PubChem CID 172949251) has the molecular formula C58H79BBrCl2N12NaO13 and a molecular weight of 1336.95 g/mol.

Molecular Properties

Compound NameCID 172949251
PubChem CID172949251
Molecular FormulaC58H79BBrCl2N12NaO13
Molecular Weight1336.95 g/mol
Exact Mass1334.44
IUPAC Name—
SMILESC.C1CCOC1.CC(O)C(C)(C)O.CO.COC(=O)c1cc(-c2c(Cl)cnn2C)cc(C)n1.COC(=O)c1cc(-c2ccnn2C)cc(C)n1.COC(=O)c1cc(Br)cc(C)n1.Cc1cc(-c2c(Cl)cnn2C)cc(C(=O)O)n1.[B]/C=C/C=N\NC.[Na+].[OH-]
InChIInChI=1S/C12H12ClN3O2.C12H13N3O2.C11H10ClN3O2.C8H8BrNO2.C5H12O2.C4H7BN2.C4H8O.CH4O.CH4.Na.H2O/c1-7-4-8(5-10(15-7)12(17)18-3)11-9(13)6-14-16(11)2;1-8-6-9(11-4-5-13-15(11)2)7-10(14-8)12(16)17-3;1-6-3-7(4-9(14-6)11(16)17)10-8(12)5-13-15(10)2;1-5-3-6(9)4-7(10-5)8(11)12-2;1-4(6)5(2,3)7;1-6-7-4-2-3-5;1-2-4-5-3-1;1-2;;;/h4-6H,1-3H3;4-7H,1-3H3;3-5H,1-2H3,(H,16,17);3-4H,1-2H3;4,6-7H,1-3H3;2-4,6H,1H3;1-4H2;2H,1H3;1H4;;1H2/q;;;;;;;;;+1;/p-1/b;;;;;3-2+,7-4-;;;;;
InChIKeyCYHSDEUXCLJEJB-OZGAIOPFSA-M
XLogP5.77
TPSA345.53 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds10
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001336.95
LogP ≤ 55.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 172949251?
The IUPAC name of CID 172949251 (CID 172949251) is not available.
What is the SMILES notation for CID 172949251?
The canonical SMILES for CID 172949251 is C.C1CCOC1.CC(O)C(C)(C)O.CO.COC(=O)c1cc(-c2c(Cl)cnn2C)cc(C)n1.COC(=O)c1cc(-c2ccnn2C)cc(C)n1.COC(=O)c1cc(Br)cc(C)n1.Cc1cc(-c2c(Cl)cnn2C)cc(C(=O)O)n1.[B]/C=C/C=N\NC.[Na+].[OH-].
What is the InChIKey of CID 172949251?
The InChIKey is CYHSDEUXCLJEJB-OZGAIOPFSA-M. The full InChI is InChI=1S/C12H12ClN3O2.C12H13N3O2.C11H10ClN3O2.C8H8BrNO2.C5H12O2.C4H7BN2.C4H8O.CH4O.CH4.Na.H2O/c1-7-4-8(5-10(15-7)12(17)18-3)11-9(13)6-14-16(11)2;1-8-6-9(11-4-5-13-15(11)2)7-10(14-8)12(16)17-3;1-6-3-7(4-9(14-6)11(16)17)10-8(12)5-13-15(10)2;1-5-3-6(9)4-7(10-5)8(11)12-2;1-4(6)5(2,3)7;1-6-7-4-2-3-5;1-2-4-5-3-1;1-2;;;/h4-6H,1-3H3;4-7H,1-3H3;3-5H,1-2H3,(H,16,17);3-4H,1-2H3;4,6-7H,1-3H3;2-4,6H,1H3;1-4H2;2H,1H3;1H4;;1H2/q;;;;;;;;;+1;/p-1/b;;;;;3-2+,7-4-;;;;;.
What are the key properties of CID 172949251?
CID 172949251 has a molecular weight of 1336.95 g/mol, XLogP of 5.77, 10 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172949251 is sourced from PubChem (CID 172949251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).