sodium;N-[N'-[3-[[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide;N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide;hydroxide

C38H44Br2F2N15NaO8 — CID 172984539

IUPACsodium;N-[N'-[3-[[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide;N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide;hydroxide
SMILESN/C(=N\CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)NC(=O)C1CCC1.N/C(=N\CCCNc1nonc1/C(Cc1ccc(F)c(Br)c1)=N/O)NC(=O)C1CCC1.[Na+].[OH-]
InChIInChI=1S/C19H20BrFN8O4.C19H23BrFN7O3.Na.H2O/c20-12-9-11(5-6-13(12)21)29-16(28-32-19(29)31)14-15(27-33-26-14)23-7-2-8-24-18(22)25-17(30)10-3-1-4-10;20-13-9-11(5-6-14(13)21)10-15(26-30)16-17(28-31-27-16)23-7-2-8-24-19(22)25-18(29)12-3-1-4-12;;/h5-6,9-10H,1-4,7-8H2,(H,23,27)(H3,22,24,25,30);5-6,9,12,30H,1-4,7-8,10H2,(H,23,28)(H3,22,24,25,29);;1H2/q;;+1;/p-1/b;26-15+;;
InChIKeyKQWIIFGSGFDINP-JSEFSXKMSA-M
MW1059.66 g/mol
LogP1.06
Rot. Bonds17

About sodium;N-[N'-[3-[[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide;N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide;hydroxide

sodium;N-[N'-[3-[[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide;N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide;hydroxide (PubChem CID 172984539) has the molecular formula C38H44Br2F2N15NaO8 and a molecular weight of 1059.66 g/mol. Its IUPAC name is sodium;N-[N'-[3-[[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide;N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide;hydroxide.

Molecular Properties

Compound Namesodium;N-[N'-[3-[[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide;N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide;hydroxide
PubChem CID172984539
Molecular FormulaC38H44Br2F2N15NaO8
Molecular Weight1059.66 g/mol
Exact Mass1057.17
IUPAC Namesodium;N-[N'-[3-[[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide;N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide;hydroxide
SMILESN/C(=N\CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)NC(=O)C1CCC1.N/C(=N\CCCNc1nonc1/C(Cc1ccc(F)c(Br)c1)=N/O)NC(=O)C1CCC1.[Na+].[OH-]
InChIInChI=1S/C19H20BrFN8O4.C19H23BrFN7O3.Na.H2O/c20-12-9-11(5-6-13(12)21)29-16(28-32-19(29)31)14-15(27-33-26-14)23-7-2-8-24-18(22)25-17(30)10-3-1-4-10;20-13-9-11(5-6-14(13)21)10-15(26-30)16-17(28-31-27-16)23-7-2-8-24-19(22)25-18(29)12-3-1-4-12;;/h5-6,9-10H,1-4,7-8H2,(H,23,27)(H3,22,24,25,30);5-6,9,12,30H,1-4,7-8,10H2,(H,23,28)(H3,22,24,25,29);;1H2/q;;+1;/p-1/b;26-15+;;
InChIKeyKQWIIFGSGFDINP-JSEFSXKMSA-M
XLogP1.06
TPSA347.48 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.66
LogP ≤ 51.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;N-[N'-[3-[[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide;N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;N-[N'-[3-[[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide;N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide;hydroxide?
The IUPAC name of sodium;N-[N'-[3-[[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide;N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide;hydroxide (CID 172984539) is sodium;N-[N'-[3-[[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide;N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide;hydroxide.
What is the SMILES notation for sodium;N-[N'-[3-[[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide;N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide;hydroxide?
The canonical SMILES for sodium;N-[N'-[3-[[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide;N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide;hydroxide is N/C(=N\CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)NC(=O)C1CCC1.N/C(=N\CCCNc1nonc1/C(Cc1ccc(F)c(Br)c1)=N/O)NC(=O)C1CCC1.[Na+].[OH-].
What is the InChIKey of sodium;N-[N'-[3-[[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide;N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide;hydroxide?
The InChIKey is KQWIIFGSGFDINP-JSEFSXKMSA-M. The full InChI is InChI=1S/C19H20BrFN8O4.C19H23BrFN7O3.Na.H2O/c20-12-9-11(5-6-13(12)21)29-16(28-32-19(29)31)14-15(27-33-26-14)23-7-2-8-24-18(22)25-17(30)10-3-1-4-10;20-13-9-11(5-6-14(13)21)10-15(26-30)16-17(28-31-27-16)23-7-2-8-24-19(22)25-18(29)12-3-1-4-12;;/h5-6,9-10H,1-4,7-8H2,(H,23,27)(H3,22,24,25,30);5-6,9,12,30H,1-4,7-8,10H2,(H,23,28)(H3,22,24,25,29);;1H2/q;;+1;/p-1/b;26-15+;;.
What are the key properties of sodium;N-[N'-[3-[[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide;N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide;hydroxide?
sodium;N-[N'-[3-[[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide;N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide;hydroxide has a molecular weight of 1059.66 g/mol, XLogP of 1.06, 17 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-[N'-[3-[[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide;N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide;hydroxide is sourced from PubChem (CID 172984539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).