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(yttrium)

C29H31N2O5S5Y2- — CID 59538916

IUPACbutyl-[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(yttrium)
SMILESCCCC/[N+](Cc1cc[c-]s1)=C1\C=CC(C2C(=O)C(c3ccc(N(CCCSOOO)Cc4cc[c-]s4)s3)=C2O)S1.[Y].[Y]
InChIInChI=1S/C29H31N2O5S5.2Y/c1-2-3-13-30(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;;/h4-5,7-12,22,26,32,34H,2-3,6,13-14,17-19H2,1H3;;/q-1;;/b30-24-;;
InChIKeyILQWPPNEWDDRNN-VJXZPWFVSA-N
MW825.72 g/mol
LogP7.48
Rot. Bonds16

About 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(yttrium)

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(yttrium) (PubChem CID 59538916) has the molecular formula C29H31N2O5S5Y2- and a molecular weight of 825.72 g/mol. Its IUPAC name is 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(yttrium).

Molecular Properties

Compound Namebutyl-[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(yttrium)
PubChem CID59538916
Molecular FormulaC29H31N2O5S5Y2-
Molecular Weight825.72 g/mol
Exact Mass824.90
IUPAC Namebutyl-[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(yttrium)
SMILESCCCC/[N+](Cc1cc[c-]s1)=C1\C=CC(C2C(=O)C(c3ccc(N(CCCSOOO)Cc4cc[c-]s4)s3)=C2O)S1.[Y].[Y]
InChIInChI=1S/C29H31N2O5S5.2Y/c1-2-3-13-30(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;;/h4-5,7-12,22,26,32,34H,2-3,6,13-14,17-19H2,1H3;;/q-1;;/b30-24-;;
InChIKeyILQWPPNEWDDRNN-VJXZPWFVSA-N
XLogP7.48
TPSA82.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.72
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of 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(yttrium)?
The IUPAC name of 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(yttrium) (CID 59538916) is 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(yttrium).
What is the SMILES notation for 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(yttrium)?
The canonical SMILES for 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(yttrium) is CCCC/[N+](Cc1cc[c-]s1)=C1\C=CC(C2C(=O)C(c3ccc(N(CCCSOOO)Cc4cc[c-]s4)s3)=C2O)S1.[Y].[Y].
What is the InChIKey of 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(yttrium)?
The InChIKey is ILQWPPNEWDDRNN-VJXZPWFVSA-N. The full InChI is InChI=1S/C29H31N2O5S5.2Y/c1-2-3-13-30(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;;/h4-5,7-12,22,26,32,34H,2-3,6,13-14,17-19H2,1H3;;/q-1;;/b30-24-;;.
What are the key properties of 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(yttrium)?
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(yttrium) has a molecular weight of 825.72 g/mol, XLogP of 7.48, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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(yttrium) is sourced from PubChem (CID 59538916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).