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80785-01-9 | 3-[4-((PHENYLAMINO)-PHENYL-METHYLIDENE)AZANIUMYLPHENOXY]PROPYL-DIBUTYL-AZANI UM DICHLORIDE
CAS No: 80785-01-9 Catalog No: AG00583F MDL No:
Product Description
Catalog Number:
AG00583F
Chemical Name:
3-[4-((PHENYLAMINO)-PHENYL-METHYLIDENE)AZANIUMYLPHENOXY]PROPYL-DIBUTYL-AZANI UM DICHLORIDE
CAS Number:
80785-01-9
Molecular Formula:
C30H41Cl2N3O
Molecular Weight:
530.5720
IUPAC Name:
3-[4-[anilino(phenyl)methylidene]azaniumylphenoxy]propyl-dibutylazanium;dichloride
InChI:
InChI=1S/C30H39N3O.2ClH/c1-3-5-22-33(23-6-4-2)24-13-25-34-29-20-18-28(19-21-29)32-30(26-14-9-7-10-15-26)31-27-16-11-8-12-17-27;;/h7-12,14-21H,3-6,13,22-25H2,1-2H3,(H,31,32);2*1H
InChI Key:
MGSOGLGZGWEYGH-UHFFFAOYSA-N
SMILES:
CCCC[NH+](CCCC)CCCOc1ccc(cc1)[NH+]=C(c1ccccc1)Nc1ccccc1.[Cl-].[Cl-]
Properties
Complexity:
523
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
529.263g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
530.578g/mol
Monoisotopic Mass:
529.263g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
39.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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