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ZINC00933244,ASN 04464210,Benzene-1,4-disulfonic acid 1-[(4-tert-butyl

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摘 要:ZINC00933244,ASN 04464210,Benzene-1,4-disulfonic acid 1-[(4-tert-butyl-benzyl)-thiophen-2-ylmethyl-amide], N-[(4-tert-butylphenyl)methyl]-N',,N'-diethyl-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide,Canonical SMILES: CCN(CC)S(=O)(=O)C1=CC=C(C=C1)S
[Synonyms]
ZINC00933244
ASN 04464210
Benzene-1,4-disulfonic acid 1-[(4-tert-butyl-benzyl)-thiophen-2-ylmethyl-amide]

[Structure]
ZINC00933244,ASN 04464210,Benzene-1,4-disulfonic acid 1-[(4-tert-butyl

[ Properties Computed from Structure]
Molecular Weight534.75416 [g/mol]
Molecular FormulaC26H34N2O4S3
XLogP5.3
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count11
Exact Mass534.16807
MonoIsotopic Mass534.16807
Topological Polar Surface Area74.8
Heavy Atom Count35
Formal Charge0
Complexity854
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-[(4-tert-butylphenyl)methyl]-N',
N'-diethyl-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
Canonical SMILES: CCN(CC)S(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)N(CC2=CC=C(C=C2)C(C)(C)C)CC3=CC=
CS3
InChI: InChI=1/C26H34N2O4S3/c1-6-27(7-2)34(29,30)24-14-16-25(17-15-24)35(31,
32)28(20-23-9-8-18-33-23)19-21-10-12-22(13-11-21)26(3,4)5/h8-18H,6-7,
19-20H2,1-5H3

 
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