bismuth;1-N'-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine;2-hydroxypropane-1,2,3-tricarboxylate

C20H29BiN4O10S — CID 161171179

About bismuth;1-N'-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine;2-hydroxypropane-1,2,3-tricarboxylate

bismuth;1-N'-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine;2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 161171179) has the molecular formula C20H29BiN4O10S and a molecular weight of 726.52 g/mol. Its IUPAC name is bismuth;1-N'-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine;2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

• Compound Name: bismuth;1-N'-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine;2-hydroxypropane-1,2,3-tricarboxylate
• PubChem CID: 161171179
• Molecular Formula: C20H29BiN4O10S
• Molecular Weight: 726.52 g/mol
• Exact Mass: 726.14
• IUPAC Name: bismuth;1-N'-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine;2-hydroxypropane-1,2,3-tricarboxylate
• SMILES: Cc1cc(CSCCN(C)C(N)=C[N+](=O)[O-])oc1CN(C)C.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Bi+3]
• InChI: InChI=1S/C14H24N4O3S.C6H8O7.Bi/c1-11-7-12(21-13(11)8-16(2)3)10-22-6-5-17(4)14(15)9-18(19)20;7-3(8)1-6(13,5(11)12)2-4(9)10;/h7,9H,5-6,8,10,15H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;;+3/p-3
• InChIKey: URESBRCUGFLQHA-UHFFFAOYSA-K
• XLogP: -3.78
• TPSA: 229.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.52
LogP ≤ 5	-3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of bismuth;1-N'-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine;2-hydroxypropane-1,2,3-tricarboxylate?

The IUPAC name of bismuth;1-N'-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine;2-hydroxypropane-1,2,3-tricarboxylate (CID 161171179) is bismuth;1-N'-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine;2-hydroxypropane-1,2,3-tricarboxylate.

What is the SMILES notation for bismuth;1-N'-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine;2-hydroxypropane-1,2,3-tricarboxylate?

The canonical SMILES for bismuth;1-N'-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine;2-hydroxypropane-1,2,3-tricarboxylate is Cc1cc(CSCCN(C)C(N)=C[N+](=O)[O-])oc1CN(C)C.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Bi+3].

What is the InChIKey of bismuth;1-N'-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine;2-hydroxypropane-1,2,3-tricarboxylate?

The InChIKey is URESBRCUGFLQHA-UHFFFAOYSA-K. The full InChI is InChI=1S/C14H24N4O3S.C6H8O7.Bi/c1-11-7-12(21-13(11)8-16(2)3)10-22-6-5-17(4)14(15)9-18(19)20;7-3(8)1-6(13,5(11)12)2-4(9)10;/h7,9H,5-6,8,10,15H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;;+3/p-3.

What are the key properties of bismuth;1-N'-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine;2-hydroxypropane-1,2,3-tricarboxylate?

bismuth;1-N'-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine;2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 726.52 g/mol, XLogP of -3.78, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bismuth;1-N'-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine;2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 161171179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).