dibismuth;tris(2,3-dihydroxybutanedioate);bis(1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine)

C38H56Bi2N8O24S2 — CID 173341039

IUPACdibismuth;tris(2,3-dihydroxybutanedioate);bis(1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine)
SMILESCNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.O=C([O-])C(O)C(O)C(=O)[O-].O=C([O-])C(O)C(O)C(=O)[O-].O=C([O-])C(O)C(O)C(=O)[O-].[Bi+3].[Bi+3]
InChIInChI=1S/2C13H22N4O3S.3C4H6O6.2Bi/c2*1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3;3*5-1(3(7)8)2(6)4(9)10;;/h2*4-5,9,14-15H,6-8,10H2,1-3H3;3*1-2,5-6H,(H,7,8)(H,9,10);;/q;;;;;2*+3/p-6
InChIKeyAFBJBGUYNPXCIM-UHFFFAOYSA-H
MW1490.99 g/mol
LogP-12.22
Rot. Bonds29

About dibismuth;tris(2,3-dihydroxybutanedioate);bis(1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine)

dibismuth;tris(2,3-dihydroxybutanedioate);bis(1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine) (PubChem CID 173341039) has the molecular formula C38H56Bi2N8O24S2 and a molecular weight of 1490.99 g/mol. Its IUPAC name is dibismuth;tris(2,3-dihydroxybutanedioate);bis(1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine).

Molecular Properties

Compound Namedibismuth;tris(2,3-dihydroxybutanedioate);bis(1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine)
PubChem CID173341039
Molecular FormulaC38H56Bi2N8O24S2
Molecular Weight1490.99 g/mol
Exact Mass1490.25
IUPAC Namedibismuth;tris(2,3-dihydroxybutanedioate);bis(1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine)
SMILESCNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.O=C([O-])C(O)C(O)C(=O)[O-].O=C([O-])C(O)C(O)C(=O)[O-].O=C([O-])C(O)C(O)C(=O)[O-].[Bi+3].[Bi+3]
InChIInChI=1S/2C13H22N4O3S.3C4H6O6.2Bi/c2*1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3;3*5-1(3(7)8)2(6)4(9)10;;/h2*4-5,9,14-15H,6-8,10H2,1-3H3;3*1-2,5-6H,(H,7,8)(H,9,10);;/q;;;;;2*+3/p-6
InChIKeyAFBJBGUYNPXCIM-UHFFFAOYSA-H
XLogP-12.22
TPSA529.32 Ų
H-Bond Donors10
H-Bond Acceptors32
Rotatable Bonds29
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001490.99
LogP ≤ 5-12.22
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 dibismuth;tris(2,3-dihydroxybutanedioate);bis(1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine)?
The IUPAC name of dibismuth;tris(2,3-dihydroxybutanedioate);bis(1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine) (CID 173341039) is dibismuth;tris(2,3-dihydroxybutanedioate);bis(1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine).
What is the SMILES notation for dibismuth;tris(2,3-dihydroxybutanedioate);bis(1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine)?
The canonical SMILES for dibismuth;tris(2,3-dihydroxybutanedioate);bis(1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine) is CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.O=C([O-])C(O)C(O)C(=O)[O-].O=C([O-])C(O)C(O)C(=O)[O-].O=C([O-])C(O)C(O)C(=O)[O-].[Bi+3].[Bi+3].
What is the InChIKey of dibismuth;tris(2,3-dihydroxybutanedioate);bis(1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine)?
The InChIKey is AFBJBGUYNPXCIM-UHFFFAOYSA-H. The full InChI is InChI=1S/2C13H22N4O3S.3C4H6O6.2Bi/c2*1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3;3*5-1(3(7)8)2(6)4(9)10;;/h2*4-5,9,14-15H,6-8,10H2,1-3H3;3*1-2,5-6H,(H,7,8)(H,9,10);;/q;;;;;2*+3/p-6.
What are the key properties of dibismuth;tris(2,3-dihydroxybutanedioate);bis(1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine)?
dibismuth;tris(2,3-dihydroxybutanedioate);bis(1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine) has a molecular weight of 1490.99 g/mol, XLogP of -12.22, 29 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for dibismuth;tris(2,3-dihydroxybutanedioate);bis(1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine) is sourced from PubChem (CID 173341039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).