Search Result : Detailed Informations

Low Mol Weight Allergen Name CAS# CID
Chlorhexidine digluconate 18472-51-0 9552081
Structure Other Information
Canonical SMILES C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl.C(C(C(C(C(C(=O)O)O)O)O)O)O.C(C(C(C(C(C(=O)O)O)O)O)O)O
Iso SMILES C1=CC(=CC=C1N/C(=N/C(=NCCCCCCN=C(/N=C(/NC2=CC=C(C=C2)Cl)N)N)N)/N)Cl.C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O.C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O
InChI InChI=1S/C22H30Cl2N10.2C6H12O7/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*7-1-2(8)3(9)4(10)5(11)6(12)13/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*2-5,7-11H,1H2,(H,12,13)/t;2*2-,3-,4+,5-/m.11/s1
InChI Key YZIYKJHYYHPJIB-UUPCJSQJSA-N
Formula C34H54Cl2N10O14
Mol Weight 897.757
XlogP3 0
Charge 0

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Synonyms Information
CAS Name 2-[amino-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexylimino]methyl]-1-(4-chlorophenyl)guanidine; (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
IUPAC Name (1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylene]amino]methylene]amino]hexyl]-1-[amino-(4-chloroanilino)methylene]guanidine; (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
Openeye Name (1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine; (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
Systematic Name (1E)-2-[6-[[azanyl-[(E)-[azanyl-[(4-chlorophenyl)amino]methylidene]amino]methylidene]amino]hexyl]-1-[azanyl-[(4-chlorophenyl)amino]methylidene]guanidine; (2R,3S,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexanoic acid
Tratitional Name (1E)-2-[6-[[azanyl-[(E)-[azanyl-[(4-chlorophenyl)amino]methylidene]amino]methylidene]amino]hexyl]-1-[azanyl-[(4-chlorophenyl)amino]methylidene]guanidine; (2R,3S,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexanoic acid