2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]-4-[5-[butyl(3-sulfopropyl)azaniumylidene]-2H-thiophen-2-yl]-3-oxocyclobuten-1-olate;butyl-[2-[2-hydroxy-4-oxo-3-[5-[2H-thiophen-2-id-5-ylmethyl-[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]cyclobut-2-en-1-yl]-2H-thiophen-5-ylidene]-(2H-thiophen-2-id-5-ylmethyl)azanium;bis(3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone);bis(yttrium)

C118H123N12O24S10Y2- — CID 160579654

About 2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]-4-[5-[butyl(3-sulfopropyl)azaniumylidene]-2H-thiophen-2-yl]-3-oxocyclobuten-1-olate;butyl-[2-[2-hydroxy-4-oxo-3-[5-[2H-thiophen-2-id-5-ylmethyl-[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]cyclobut-2-en-1-yl]-2H-thiophen-5-ylidene]-(2H-thiophen-2-id-5-ylmethyl)azanium;bis(3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone);bis(yttrium)

2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]-4-[5-[butyl(3-sulfopropyl)azaniumylidene]-2H-thiophen-2-yl]-3-oxocyclobuten-1-olate;butyl-[2-[2-hydroxy-4-oxo-3-[5-[2H-thiophen-2-id-5-ylmethyl-[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]cyclobut-2-en-1-yl]-2H-thiophen-5-ylidene]-(2H-thiophen-2-id-5-ylmethyl)azanium;bis(3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone);bis(yttrium) (PubChem CID 160579654) has the molecular formula C118H123N12O24S10Y2- and a molecular weight of 2591.82 g/mol. Its IUPAC name is 2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]-4-[5-[butyl(3-sulfopropyl)azaniumylidene]-2H-thiophen-2-yl]-3-oxocyclobuten-1-olate;butyl-[2-[2-hydroxy-4-oxo-3-[5-[2H-thiophen-2-id-5-ylmethyl-[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]cyclobut-2-en-1-yl]-2H-thiophen-5-ylidene]-(2H-thiophen-2-id-5-ylmethyl)azanium;bis(3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone);bis(yttrium).

Molecular Properties

• Compound Name: 2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]-4-[5-[butyl(3-sulfopropyl)azaniumylidene]-2H-thiophen-2-yl]-3-oxocyclobuten-1-olate;butyl-[2-[2-hydroxy-4-oxo-3-[5-[2H-thiophen-2-id-5-ylmethyl-[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]cyclobut-2-en-1-yl]-2H-thiophen-5-ylidene]-(2H-thiophen-2-id-5-ylmethyl)azanium;bis(3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone);bis(yttrium)
• PubChem CID: 160579654
• Molecular Formula: C118H123N12O24S10Y2-
• Molecular Weight: 2591.82 g/mol
• Exact Mass: 2589.41
• IUPAC Name: 2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]-4-[5-[butyl(3-sulfopropyl)azaniumylidene]-2H-thiophen-2-yl]-3-oxocyclobuten-1-olate;butyl-[2-[2-hydroxy-4-oxo-3-[5-[2H-thiophen-2-id-5-ylmethyl-[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]cyclobut-2-en-1-yl]-2H-thiophen-5-ylidene]-(2H-thiophen-2-id-5-ylmethyl)azanium;bis(3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone);bis(yttrium)
• SMILES: CCCC/[N+](CCCS(=O)(=O)O)=C1\C=CC(C2C(=O)C(c3ccc(N(CCCSOOO)CCCSOOO)s3)=C2[O-])S1.CCCC/[N+](Cc1cc[c-]s1)=C1\C=CC(C2C(=O)C(c3ccc(N(CCCSOOO)Cc4cc[c-]s4)s3)=C2O)S1.O=C1NCc2ccc(cc2)CNC(=O)c2cccc(c2)C(=O)NCc2ccc(cc2)CNC(=O)c2cccc1c2.O=C1NCc2ccc(cc2)CNC(=O)c2cccc(c2)C(=O)NCc2ccc(cc2)CNC(=O)c2cccc1c2.[Y].[Y]
• InChI: InChI=1S/2C32H28N4O4.C29H31N2O5S5.C25H36N2O11S5.2Y/c2*37-29-25-3-1-4-26(15-25)30(38)34-18-22-9-13-24(14-10-22)20-36-32(40)28-6-2-5-27(16-28)31(39)35-19-23-11-7-21(8-12-23)17-33-29;1-2-3-13-30(18-20-7-4-15-37-20)24-11-9-22(40-24)26-28(32)27(29(26)33)23-10-12-25(41-23)31(14-6-17-39-36-35-34)19-21-8-5-16-38-21;1-2-3-11-26(14-6-17-43(32,33)34)20-9-7-18(41-20)22-24(28)23(25(22)29)19-8-10-21(42-19)27(12-4-15-39-37-35-30)13-5-16-40-38-36-31;;/h2*1-16H,17-20H2,(H,33,37)(H,34,38)(H,35,39)(H,36,40);4-5,7-12,22,26,32,34H,2-3,6,13-14,17-19H2,1H3;7-10,18,22H,2-6,11-17H2,1H3,(H3-,28,29,30,31,32,33,34);;/q;;-1;;;/b;;30-24-;26-20-
• InChIKey: NFOPOZFSGAOENX-DEINRMEJSA-N
• XLogP: 18.83
• TPSA: 493.17 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 34
• Rotatable Bonds: 38
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2591.82
LogP ≤ 5	18.83
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]-4-[5-[butyl(3-sulfopropyl)azaniumylidene]-2H-thiophen-2-yl]-3-oxocyclobuten-1-olate;butyl-[2-[2-hydroxy-4-oxo-3-[5-[2H-thiophen-2-id-5-ylmethyl-[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]cyclobut-2-en-1-yl]-2H-thiophen-5-ylidene]-(2H-thiophen-2-id-5-ylmethyl)azanium;bis(3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone);bis(yttrium)?

The IUPAC name of 2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]-4-[5-[butyl(3-sulfopropyl)azaniumylidene]-2H-thiophen-2-yl]-3-oxocyclobuten-1-olate;butyl-[2-[2-hydroxy-4-oxo-3-[5-[2H-thiophen-2-id-5-ylmethyl-[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]cyclobut-2-en-1-yl]-2H-thiophen-5-ylidene]-(2H-thiophen-2-id-5-ylmethyl)azanium;bis(3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone);bis(yttrium) (CID 160579654) is 2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]-4-[5-[butyl(3-sulfopropyl)azaniumylidene]-2H-thiophen-2-yl]-3-oxocyclobuten-1-olate;butyl-[2-[2-hydroxy-4-oxo-3-[5-[2H-thiophen-2-id-5-ylmethyl-[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]cyclobut-2-en-1-yl]-2H-thiophen-5-ylidene]-(2H-thiophen-2-id-5-ylmethyl)azanium;bis(3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone);bis(yttrium).

What is the SMILES notation for 2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]-4-[5-[butyl(3-sulfopropyl)azaniumylidene]-2H-thiophen-2-yl]-3-oxocyclobuten-1-olate;butyl-[2-[2-hydroxy-4-oxo-3-[5-[2H-thiophen-2-id-5-ylmethyl-[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]cyclobut-2-en-1-yl]-2H-thiophen-5-ylidene]-(2H-thiophen-2-id-5-ylmethyl)azanium;bis(3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone);bis(yttrium)?

The canonical SMILES for 2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]-4-[5-[butyl(3-sulfopropyl)azaniumylidene]-2H-thiophen-2-yl]-3-oxocyclobuten-1-olate;butyl-[2-[2-hydroxy-4-oxo-3-[5-[2H-thiophen-2-id-5-ylmethyl-[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]cyclobut-2-en-1-yl]-2H-thiophen-5-ylidene]-(2H-thiophen-2-id-5-ylmethyl)azanium;bis(3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone);bis(yttrium) is CCCC/[N+](CCCS(=O)(=O)O)=C1\C=CC(C2C(=O)C(c3ccc(N(CCCSOOO)CCCSOOO)s3)=C2[O-])S1.CCCC/[N+](Cc1cc[c-]s1)=C1\C=CC(C2C(=O)C(c3ccc(N(CCCSOOO)Cc4cc[c-]s4)s3)=C2O)S1.O=C1NCc2ccc(cc2)CNC(=O)c2cccc(c2)C(=O)NCc2ccc(cc2)CNC(=O)c2cccc1c2.O=C1NCc2ccc(cc2)CNC(=O)c2cccc(c2)C(=O)NCc2ccc(cc2)CNC(=O)c2cccc1c2.[Y].[Y].

What is the InChIKey of 2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]-4-[5-[butyl(3-sulfopropyl)azaniumylidene]-2H-thiophen-2-yl]-3-oxocyclobuten-1-olate;butyl-[2-[2-hydroxy-4-oxo-3-[5-[2H-thiophen-2-id-5-ylmethyl-[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]cyclobut-2-en-1-yl]-2H-thiophen-5-ylidene]-(2H-thiophen-2-id-5-ylmethyl)azanium;bis(3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone);bis(yttrium)?

The InChIKey is NFOPOZFSGAOENX-DEINRMEJSA-N. The full InChI is InChI=1S/2C32H28N4O4.C29H31N2O5S5.C25H36N2O11S5.2Y/c2*37-29-25-3-1-4-26(15-25)30(38)34-18-22-9-13-24(14-10-22)20-36-32(40)28-6-2-5-27(16-28)31(39)35-19-23-11-7-21(8-12-23)17-33-29;1-2-3-13-30(18-20-7-4-15-37-20)24-11-9-22(40-24)26-28(32)27(29(26)33)23-10-12-25(41-23)31(14-6-17-39-36-35-34)19-21-8-5-16-38-21;1-2-3-11-26(14-6-17-43(32,33)34)20-9-7-18(41-20)22-24(28)23(25(22)29)19-8-10-21(42-19)27(12-4-15-39-37-35-30)13-5-16-40-38-36-31;;/h2*1-16H,17-20H2,(H,33,37)(H,34,38)(H,35,39)(H,36,40);4-5,7-12,22,26,32,34H,2-3,6,13-14,17-19H2,1H3;7-10,18,22H,2-6,11-17H2,1H3,(H3-,28,29,30,31,32,33,34);;/q;;-1;;;/b;;30-24-;26-20-;;.

What are the key properties of 2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]-4-[5-[butyl(3-sulfopropyl)azaniumylidene]-2H-thiophen-2-yl]-3-oxocyclobuten-1-olate;butyl-[2-[2-hydroxy-4-oxo-3-[5-[2H-thiophen-2-id-5-ylmethyl-[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]cyclobut-2-en-1-yl]-2H-thiophen-5-ylidene]-(2H-thiophen-2-id-5-ylmethyl)azanium;bis(3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone);bis(yttrium)?

2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]-4-[5-[butyl(3-sulfopropyl)azaniumylidene]-2H-thiophen-2-yl]-3-oxocyclobuten-1-olate;butyl-[2-[2-hydroxy-4-oxo-3-[5-[2H-thiophen-2-id-5-ylmethyl-[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]cyclobut-2-en-1-yl]-2H-thiophen-5-ylidene]-(2H-thiophen-2-id-5-ylmethyl)azanium;bis(3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone);bis(yttrium) has a molecular weight of 2591.82 g/mol, XLogP of 18.83, 38 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]-4-[5-[butyl(3-sulfopropyl)azaniumylidene]-2H-thiophen-2-yl]-3-oxocyclobuten-1-olate;butyl-[2-[2-hydroxy-4-oxo-3-[5-[2H-thiophen-2-id-5-ylmethyl-[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]cyclobut-2-en-1-yl]-2H-thiophen-5-ylidene]-(2H-thiophen-2-id-5-ylmethyl)azanium;bis(3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone);bis(yttrium) is sourced from PubChem (CID 160579654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).