CID 157205835

C42H53BBr2FK2N4O13S2 — CID 157205835

IUPAC—
SMILESC.CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.CN1CCN(S(=O)(=O)c2ccc(Oc3ccc(Br)c(C4OCCO4)c3)cc2)CC1.O=CO[O-].Oc1ccc(Br)c(C2OCCO2)c1.[B].[H-].[K+].[K+]
InChIInChI=1S/C20H23BrN2O5S.C11H15FN2O2S.C9H9BrO3.CH2O3.CH4.B.2K.H/c1-22-8-10-23(11-9-22)29(24,25)17-5-2-15(3-6-17)28-16-4-7-19(21)18(14-16)20-26-12-13-27-20;1-13-6-8-14(9-7-13)17(15,16)11-4-2-10(12)3-5-11;10-8-2-1-6(11)5-7(8)9-12-3-4-13-9;2-1-4-3;;;;;/h2-7,14,20H,8-13H2,1H3;2-5H,6-9H2,1H3;1-2,5,9,11H,3-4H2;1,3H;1H4;;;;/q;;;;;;2*+1;-1/p-1
InChIKeyQXZIJMHXTZBCCR-UHFFFAOYSA-M
MW1153.85 g/mol
LogP-1.00
Rot. Bonds9

About CID 157205835

CID 157205835 (PubChem CID 157205835) has the molecular formula C42H53BBr2FK2N4O13S2 and a molecular weight of 1153.85 g/mol.

Molecular Properties

Compound NameCID 157205835
PubChem CID157205835
Molecular FormulaC42H53BBr2FK2N4O13S2
Molecular Weight1153.85 g/mol
Exact Mass1151.08
IUPAC Name—
SMILESC.CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.CN1CCN(S(=O)(=O)c2ccc(Oc3ccc(Br)c(C4OCCO4)c3)cc2)CC1.O=CO[O-].Oc1ccc(Br)c(C2OCCO2)c1.[B].[H-].[K+].[K+]
InChIInChI=1S/C20H23BrN2O5S.C11H15FN2O2S.C9H9BrO3.CH2O3.CH4.B.2K.H/c1-22-8-10-23(11-9-22)29(24,25)17-5-2-15(3-6-17)28-16-4-7-19(21)18(14-16)20-26-12-13-27-20;1-13-6-8-14(9-7-13)17(15,16)11-4-2-10(12)3-5-11;10-8-2-1-6(11)5-7(8)9-12-3-4-13-9;2-1-4-3;;;;;/h2-7,14,20H,8-13H2,1H3;2-5H,6-9H2,1H3;1-2,5,9,11H,3-4H2;1,3H;1H4;;;;/q;;;;;;2*+1;-1/p-1
InChIKeyQXZIJMHXTZBCCR-UHFFFAOYSA-M
XLogP-1.00
TPSA196.98 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001153.85
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 157205835?
The IUPAC name of CID 157205835 (CID 157205835) is not available.
What is the SMILES notation for CID 157205835?
The canonical SMILES for CID 157205835 is C.CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.CN1CCN(S(=O)(=O)c2ccc(Oc3ccc(Br)c(C4OCCO4)c3)cc2)CC1.O=CO[O-].Oc1ccc(Br)c(C2OCCO2)c1.[B].[H-].[K+].[K+].
What is the InChIKey of CID 157205835?
The InChIKey is QXZIJMHXTZBCCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23BrN2O5S.C11H15FN2O2S.C9H9BrO3.CH2O3.CH4.B.2K.H/c1-22-8-10-23(11-9-22)29(24,25)17-5-2-15(3-6-17)28-16-4-7-19(21)18(14-16)20-26-12-13-27-20;1-13-6-8-14(9-7-13)17(15,16)11-4-2-10(12)3-5-11;10-8-2-1-6(11)5-7(8)9-12-3-4-13-9;2-1-4-3;;;;;/h2-7,14,20H,8-13H2,1H3;2-5H,6-9H2,1H3;1-2,5,9,11H,3-4H2;1,3H;1H4;;;;/q;;;;;;2*+1;-1/p-1.
What are the key properties of CID 157205835?
CID 157205835 has a molecular weight of 1153.85 g/mol, XLogP of -1.00, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157205835 is sourced from PubChem (CID 157205835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).