azane;4-bromo-N-[(2-chlorophenyl)methyl]benzamide;4-bromo-N'-[(2-chlorophenyl)methyl]benzenecarboximidamide;methanol;thionyl dichloride

C29H30Br2Cl4N4O3S — CID 158054008

IUPACazane;4-bromo-N-[(2-chlorophenyl)methyl]benzamide;4-bromo-N'-[(2-chlorophenyl)methyl]benzenecarboximidamide;methanol;thionyl dichloride
SMILESCO.N.N/C(=N\Cc1ccccc1Cl)c1ccc(Br)cc1.O=C(NCc1ccccc1Cl)c1ccc(Br)cc1.O=S(Cl)Cl
InChIInChI=1S/C14H12BrClN2.C14H11BrClNO.CH4O.Cl2OS.H3N/c15-12-7-5-10(6-8-12)14(17)18-9-11-3-1-2-4-13(11)16;15-12-7-5-10(6-8-12)14(18)17-9-11-3-1-2-4-13(11)16;1-2;1-4(2)3;/h1-8H,9H2,(H2,17,18);1-8H,9H2,(H,17,18);2H,1H3;;1H3
InChIKeyAEQAHUVPOKLKCF-UHFFFAOYSA-N
MW816.27 g/mol
LogP8.85
Rot. Bonds6

About azane;4-bromo-N-[(2-chlorophenyl)methyl]benzamide;4-bromo-N'-[(2-chlorophenyl)methyl]benzenecarboximidamide;methanol;thionyl dichloride

azane;4-bromo-N-[(2-chlorophenyl)methyl]benzamide;4-bromo-N'-[(2-chlorophenyl)methyl]benzenecarboximidamide;methanol;thionyl dichloride (PubChem CID 158054008) has the molecular formula C29H30Br2Cl4N4O3S and a molecular weight of 816.27 g/mol. Its IUPAC name is azane;4-bromo-N-[(2-chlorophenyl)methyl]benzamide;4-bromo-N'-[(2-chlorophenyl)methyl]benzenecarboximidamide;methanol;thionyl dichloride.

Molecular Properties

Compound Nameazane;4-bromo-N-[(2-chlorophenyl)methyl]benzamide;4-bromo-N'-[(2-chlorophenyl)methyl]benzenecarboximidamide;methanol;thionyl dichloride
PubChem CID158054008
Molecular FormulaC29H30Br2Cl4N4O3S
Molecular Weight816.27 g/mol
Exact Mass811.92
IUPAC Nameazane;4-bromo-N-[(2-chlorophenyl)methyl]benzamide;4-bromo-N'-[(2-chlorophenyl)methyl]benzenecarboximidamide;methanol;thionyl dichloride
SMILESCO.N.N/C(=N\Cc1ccccc1Cl)c1ccc(Br)cc1.O=C(NCc1ccccc1Cl)c1ccc(Br)cc1.O=S(Cl)Cl
InChIInChI=1S/C14H12BrClN2.C14H11BrClNO.CH4O.Cl2OS.H3N/c15-12-7-5-10(6-8-12)14(17)18-9-11-3-1-2-4-13(11)16;15-12-7-5-10(6-8-12)14(18)17-9-11-3-1-2-4-13(11)16;1-2;1-4(2)3;/h1-8H,9H2,(H2,17,18);1-8H,9H2,(H,17,18);2H,1H3;;1H3
InChIKeyAEQAHUVPOKLKCF-UHFFFAOYSA-N
XLogP8.85
TPSA139.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.27
LogP ≤ 58.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;4-bromo-N-[(2-chlorophenyl)methyl]benzamide;4-bromo-N'-[(2-chlorophenyl)methyl]benzenecarboximidamide;methanol;thionyl dichloride?
The IUPAC name of azane;4-bromo-N-[(2-chlorophenyl)methyl]benzamide;4-bromo-N'-[(2-chlorophenyl)methyl]benzenecarboximidamide;methanol;thionyl dichloride (CID 158054008) is azane;4-bromo-N-[(2-chlorophenyl)methyl]benzamide;4-bromo-N'-[(2-chlorophenyl)methyl]benzenecarboximidamide;methanol;thionyl dichloride.
What is the SMILES notation for azane;4-bromo-N-[(2-chlorophenyl)methyl]benzamide;4-bromo-N'-[(2-chlorophenyl)methyl]benzenecarboximidamide;methanol;thionyl dichloride?
The canonical SMILES for azane;4-bromo-N-[(2-chlorophenyl)methyl]benzamide;4-bromo-N'-[(2-chlorophenyl)methyl]benzenecarboximidamide;methanol;thionyl dichloride is CO.N.N/C(=N\Cc1ccccc1Cl)c1ccc(Br)cc1.O=C(NCc1ccccc1Cl)c1ccc(Br)cc1.O=S(Cl)Cl.
What is the InChIKey of azane;4-bromo-N-[(2-chlorophenyl)methyl]benzamide;4-bromo-N'-[(2-chlorophenyl)methyl]benzenecarboximidamide;methanol;thionyl dichloride?
The InChIKey is AEQAHUVPOKLKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2.C14H11BrClNO.CH4O.Cl2OS.H3N/c15-12-7-5-10(6-8-12)14(17)18-9-11-3-1-2-4-13(11)16;15-12-7-5-10(6-8-12)14(18)17-9-11-3-1-2-4-13(11)16;1-2;1-4(2)3;/h1-8H,9H2,(H2,17,18);1-8H,9H2,(H,17,18);2H,1H3;;1H3.
What are the key properties of azane;4-bromo-N-[(2-chlorophenyl)methyl]benzamide;4-bromo-N'-[(2-chlorophenyl)methyl]benzenecarboximidamide;methanol;thionyl dichloride?
azane;4-bromo-N-[(2-chlorophenyl)methyl]benzamide;4-bromo-N'-[(2-chlorophenyl)methyl]benzenecarboximidamide;methanol;thionyl dichloride has a molecular weight of 816.27 g/mol, XLogP of 8.85, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4-bromo-N-[(2-chlorophenyl)methyl]benzamide;4-bromo-N'-[(2-chlorophenyl)methyl]benzenecarboximidamide;methanol;thionyl dichloride is sourced from PubChem (CID 158054008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).