(E)-but-2-enedioate;bis(ethyl-heptyl-[4-hydroxy-4-[4-(methanesulfonamido)phenyl]butyl]azanium)

C44H76N4O10S2 — CID 24820163

IUPAC(E)-but-2-enedioate;bis(ethyl-heptyl-[4-hydroxy-4-[4-(methanesulfonamido)phenyl]butyl]azanium)
SMILESCCCCCCC[NH+](CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.CCCCCCC[NH+](CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.O=C([O-])/C=C/C(=O)[O-]
InChIInChI=1S/2C20H36N2O3S.C4H4O4/c2*1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25;5-3(6)1-2-4(7)8/h2*12-15,20-21,23H,4-11,16-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyPCIOHQNIRPWFMV-WXXKFALUSA-N
MW885.24 g/mol
LogP2.54
Rot. Bonds30

About (E)-but-2-enedioate;bis(ethyl-heptyl-[4-hydroxy-4-[4-(methanesulfonamido)phenyl]butyl]azanium)

(E)-but-2-enedioate;bis(ethyl-heptyl-[4-hydroxy-4-[4-(methanesulfonamido)phenyl]butyl]azanium) (PubChem CID 24820163) has the molecular formula C44H76N4O10S2 and a molecular weight of 885.24 g/mol. Its IUPAC name is (E)-but-2-enedioate;bis(ethyl-heptyl-[4-hydroxy-4-[4-(methanesulfonamido)phenyl]butyl]azanium).

Molecular Properties

Compound Name(E)-but-2-enedioate;bis(ethyl-heptyl-[4-hydroxy-4-[4-(methanesulfonamido)phenyl]butyl]azanium)
PubChem CID24820163
Molecular FormulaC44H76N4O10S2
Molecular Weight885.24 g/mol
Exact Mass884.50
IUPAC Name(E)-but-2-enedioate;bis(ethyl-heptyl-[4-hydroxy-4-[4-(methanesulfonamido)phenyl]butyl]azanium)
SMILESCCCCCCC[NH+](CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.CCCCCCC[NH+](CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.O=C([O-])/C=C/C(=O)[O-]
InChIInChI=1S/2C20H36N2O3S.C4H4O4/c2*1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25;5-3(6)1-2-4(7)8/h2*12-15,20-21,23H,4-11,16-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyPCIOHQNIRPWFMV-WXXKFALUSA-N
XLogP2.54
TPSA221.94 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.24
LogP ≤ 52.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioate;bis(ethyl-heptyl-[4-hydroxy-4-[4-(methanesulfonamido)phenyl]butyl]azanium)?
The IUPAC name of (E)-but-2-enedioate;bis(ethyl-heptyl-[4-hydroxy-4-[4-(methanesulfonamido)phenyl]butyl]azanium) (CID 24820163) is (E)-but-2-enedioate;bis(ethyl-heptyl-[4-hydroxy-4-[4-(methanesulfonamido)phenyl]butyl]azanium).
What is the SMILES notation for (E)-but-2-enedioate;bis(ethyl-heptyl-[4-hydroxy-4-[4-(methanesulfonamido)phenyl]butyl]azanium)?
The canonical SMILES for (E)-but-2-enedioate;bis(ethyl-heptyl-[4-hydroxy-4-[4-(methanesulfonamido)phenyl]butyl]azanium) is CCCCCCC[NH+](CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.CCCCCCC[NH+](CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.O=C([O-])/C=C/C(=O)[O-].
What is the InChIKey of (E)-but-2-enedioate;bis(ethyl-heptyl-[4-hydroxy-4-[4-(methanesulfonamido)phenyl]butyl]azanium)?
The InChIKey is PCIOHQNIRPWFMV-WXXKFALUSA-N. The full InChI is InChI=1S/2C20H36N2O3S.C4H4O4/c2*1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25;5-3(6)1-2-4(7)8/h2*12-15,20-21,23H,4-11,16-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+.
What are the key properties of (E)-but-2-enedioate;bis(ethyl-heptyl-[4-hydroxy-4-[4-(methanesulfonamido)phenyl]butyl]azanium)?
(E)-but-2-enedioate;bis(ethyl-heptyl-[4-hydroxy-4-[4-(methanesulfonamido)phenyl]butyl]azanium) has a molecular weight of 885.24 g/mol, XLogP of 2.54, 30 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioate;bis(ethyl-heptyl-[4-hydroxy-4-[4-(methanesulfonamido)phenyl]butyl]azanium) is sourced from PubChem (CID 24820163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).