sodium;(Z)-2-bromo-N,4-diphenylbut-2-en-1-imine;oxido formate;2-[(Z)-4-phenyl-1-phenyliminobut-2-en-2-yl]sulfanylacetic acid;2-sulfanylacetic acid;dibromide

C37H36Br3N2NaO7S2-2 — CID 158081732

IUPACsodium;(Z)-2-bromo-N,4-diphenylbut-2-en-1-imine;oxido formate;2-[(Z)-4-phenyl-1-phenyliminobut-2-en-2-yl]sulfanylacetic acid;2-sulfanylacetic acid;dibromide
SMILESBrC(=C\Cc1ccccc1)/C=N/c1ccccc1.O=C(O)CS.O=C(O)CSC(=C\Cc1ccccc1)/C=N/c1ccccc1.O=CO[O-].[Br-].[Br-].[Na+]
InChIInChI=1S/C18H17NO2S.C16H14BrN.C2H4O2S.CH2O3.2BrH.Na/c20-18(21)14-22-17(12-11-15-7-3-1-4-8-15)13-19-16-9-5-2-6-10-16;17-15(12-11-14-7-3-1-4-8-14)13-18-16-9-5-2-6-10-16;3-2(4)1-5;2-1-4-3;;;/h1-10,12-13H,11,14H2,(H,20,21);1-10,12-13H,11H2;5H,1H2,(H,3,4);1,3H;2*1H;/q;;;;;;+1/p-3/b17-12-,19-13+;15-12-,18-13+;;;;;
InChIKeyWNHRZMLFIQQUCX-FSZPHDROSA-K
MW947.54 g/mol
LogP-1.31
Rot. Bonds13

About sodium;(Z)-2-bromo-N,4-diphenylbut-2-en-1-imine;oxido formate;2-[(Z)-4-phenyl-1-phenyliminobut-2-en-2-yl]sulfanylacetic acid;2-sulfanylacetic acid;dibromide

sodium;(Z)-2-bromo-N,4-diphenylbut-2-en-1-imine;oxido formate;2-[(Z)-4-phenyl-1-phenyliminobut-2-en-2-yl]sulfanylacetic acid;2-sulfanylacetic acid;dibromide (PubChem CID 158081732) has the molecular formula C37H36Br3N2NaO7S2-2 and a molecular weight of 947.54 g/mol. Its IUPAC name is sodium;(Z)-2-bromo-N,4-diphenylbut-2-en-1-imine;oxido formate;2-[(Z)-4-phenyl-1-phenyliminobut-2-en-2-yl]sulfanylacetic acid;2-sulfanylacetic acid;dibromide.

Molecular Properties

Compound Namesodium;(Z)-2-bromo-N,4-diphenylbut-2-en-1-imine;oxido formate;2-[(Z)-4-phenyl-1-phenyliminobut-2-en-2-yl]sulfanylacetic acid;2-sulfanylacetic acid;dibromide
PubChem CID158081732
Molecular FormulaC37H36Br3N2NaO7S2-2
Molecular Weight947.54 g/mol
Exact Mass943.94
IUPAC Namesodium;(Z)-2-bromo-N,4-diphenylbut-2-en-1-imine;oxido formate;2-[(Z)-4-phenyl-1-phenyliminobut-2-en-2-yl]sulfanylacetic acid;2-sulfanylacetic acid;dibromide
SMILESBrC(=C\Cc1ccccc1)/C=N/c1ccccc1.O=C(O)CS.O=C(O)CSC(=C\Cc1ccccc1)/C=N/c1ccccc1.O=CO[O-].[Br-].[Br-].[Na+]
InChIInChI=1S/C18H17NO2S.C16H14BrN.C2H4O2S.CH2O3.2BrH.Na/c20-18(21)14-22-17(12-11-15-7-3-1-4-8-15)13-19-16-9-5-2-6-10-16;17-15(12-11-14-7-3-1-4-8-14)13-18-16-9-5-2-6-10-16;3-2(4)1-5;2-1-4-3;;;/h1-10,12-13H,11,14H2,(H,20,21);1-10,12-13H,11H2;5H,1H2,(H,3,4);1,3H;2*1H;/q;;;;;;+1/p-3/b17-12-,19-13+;15-12-,18-13+;;;;;
InChIKeyWNHRZMLFIQQUCX-FSZPHDROSA-K
XLogP-1.31
TPSA148.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500947.54
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze sodium;(Z)-2-bromo-N,4-diphenylbut-2-en-1-imine;oxido formate;2-[(Z)-4-phenyl-1-phenyliminobut-2-en-2-yl]sulfanylacetic acid;2-sulfanylacetic acid;dibromide with MolForge

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Related Compounds

2-(1-anilino-3-phenyliminoprop-1-en-2-yl)sulfanylacetic acid;hydrobromide
CID 173012261
[(2Z)-3-bromopenta-2,4-dienyl]benzene
CID 101147741
(Z)-5-formyl-4-oxo-7-phenylhept-5-enoic acid
CID 142091767
(E)-2-bromo-3-phenyl-N-(4-phenylphenyl)prop-2-en-1-imine
CID 21177366
1-[3-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]phenyl]ethanone
CID 21177369
methyl hydrogen carbonate;2-phenylacetaldehyde
CID 175092622
3-benzylsulfanyl-3-oxopropanoic acid
CID 11816634
sodium;hydrogen sulfite;2-phenylacetaldehyde
CID 158174517
methyl 2-methyl-4-phenylbut-2-eneperoxoate
CID 173164864
phenyl 2-methyl-4-phenylbut-2-enoate
CID 174690725
benzyl 2-methyl-4-phenylbut-2-enoate
CID 56992383
ethyl 2-phenyliminoacetate
CID 7095267

Frequently Asked Questions

What is the IUPAC name of sodium;(Z)-2-bromo-N,4-diphenylbut-2-en-1-imine;oxido formate;2-[(Z)-4-phenyl-1-phenyliminobut-2-en-2-yl]sulfanylacetic acid;2-sulfanylacetic acid;dibromide?
The IUPAC name of sodium;(Z)-2-bromo-N,4-diphenylbut-2-en-1-imine;oxido formate;2-[(Z)-4-phenyl-1-phenyliminobut-2-en-2-yl]sulfanylacetic acid;2-sulfanylacetic acid;dibromide (CID 158081732) is sodium;(Z)-2-bromo-N,4-diphenylbut-2-en-1-imine;oxido formate;2-[(Z)-4-phenyl-1-phenyliminobut-2-en-2-yl]sulfanylacetic acid;2-sulfanylacetic acid;dibromide.
What is the SMILES notation for sodium;(Z)-2-bromo-N,4-diphenylbut-2-en-1-imine;oxido formate;2-[(Z)-4-phenyl-1-phenyliminobut-2-en-2-yl]sulfanylacetic acid;2-sulfanylacetic acid;dibromide?
The canonical SMILES for sodium;(Z)-2-bromo-N,4-diphenylbut-2-en-1-imine;oxido formate;2-[(Z)-4-phenyl-1-phenyliminobut-2-en-2-yl]sulfanylacetic acid;2-sulfanylacetic acid;dibromide is BrC(=C\Cc1ccccc1)/C=N/c1ccccc1.O=C(O)CS.O=C(O)CSC(=C\Cc1ccccc1)/C=N/c1ccccc1.O=CO[O-].[Br-].[Br-].[Na+].
What is the InChIKey of sodium;(Z)-2-bromo-N,4-diphenylbut-2-en-1-imine;oxido formate;2-[(Z)-4-phenyl-1-phenyliminobut-2-en-2-yl]sulfanylacetic acid;2-sulfanylacetic acid;dibromide?
The InChIKey is WNHRZMLFIQQUCX-FSZPHDROSA-K. The full InChI is InChI=1S/C18H17NO2S.C16H14BrN.C2H4O2S.CH2O3.2BrH.Na/c20-18(21)14-22-17(12-11-15-7-3-1-4-8-15)13-19-16-9-5-2-6-10-16;17-15(12-11-14-7-3-1-4-8-14)13-18-16-9-5-2-6-10-16;3-2(4)1-5;2-1-4-3;;;/h1-10,12-13H,11,14H2,(H,20,21);1-10,12-13H,11H2;5H,1H2,(H,3,4);1,3H;2*1H;/q;;;;;;+1/p-3/b17-12-,19-13+;15-12-,18-13+;;;;;.
What are the key properties of sodium;(Z)-2-bromo-N,4-diphenylbut-2-en-1-imine;oxido formate;2-[(Z)-4-phenyl-1-phenyliminobut-2-en-2-yl]sulfanylacetic acid;2-sulfanylacetic acid;dibromide?
sodium;(Z)-2-bromo-N,4-diphenylbut-2-en-1-imine;oxido formate;2-[(Z)-4-phenyl-1-phenyliminobut-2-en-2-yl]sulfanylacetic acid;2-sulfanylacetic acid;dibromide has a molecular weight of 947.54 g/mol, XLogP of -1.31, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(Z)-2-bromo-N,4-diphenylbut-2-en-1-imine;oxido formate;2-[(Z)-4-phenyl-1-phenyliminobut-2-en-2-yl]sulfanylacetic acid;2-sulfanylacetic acid;dibromide is sourced from PubChem (CID 158081732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).