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23455-89-2 | Benzenesulfonic acid, 3-[[[(3-heptadecyl-1,5-dihydro-5-thioxo-4H-1,2,4-triazol-4-yl)amino]carbonyl]amino]-, sodium salt (1:1)
CAS No: 23455-89-2 Catalog No: AG002NBE MDL No:
Product Description
Catalog Number:
AG002NBE
Chemical Name:
Benzenesulfonic acid, 3-[[[(3-heptadecyl-1,5-dihydro-5-thioxo-4H-1,2,4-triazol-4-yl)amino]carbonyl]amino]-, sodium salt (1:1)
CAS Number:
23455-89-2
Molecular Formula:
C26H42N5NaO4S2
Molecular Weight:
575.7626
IUPAC Name:
sodium;3-[(3-heptadecyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)carbamoylamino]benzenesulfonate
InChI:
InChI=1S/C26H43N5O4S2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-28-29-26(36)31(24)30-25(32)27-22-18-17-19-23(21-22)37(33,34)35;/h17-19,21H,2-16,20H2,1H3,(H,29,36)(H2,27,30,32)(H,33,34,35);/q;+1/p-1
InChI Key:
CPOQUTNRVYYLIM-UHFFFAOYSA-M
SMILES:
CCCCCCCCCCCCCCCCCc1n[nH]c(=S)n1NC(=O)Nc1cccc(c1)S(=O)(=O)[O-].[Na+]
EC Number:
245-671-2
Properties
Complexity:
823
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
575.258g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
575.763g/mol
Monoisotopic Mass:
575.258g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
166A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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