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Home > Pyridines > 1185553-75-6
1185553-75-6 | 1-(4-pyridinylmethyl)-1,4-diazepane tris(4-methylbenzenesulfonate)
CAS No: 1185553-75-6 Catalog No: AG00J14G MDL No:MFCD11841231
Product Description
Catalog Number:
AG00J14G
Chemical Name:
1-(4-pyridinylmethyl)-1,4-diazepane tris(4-methylbenzenesulfonate)
CAS Number:
1185553-75-6
Molecular Formula:
C32H41N3O9S3
Molecular Weight:
707.8776
MDL Number:
MFCD11841231
IUPAC Name:
4-methylbenzenesulfonic acid;1-(pyridin-4-ylmethyl)-1,4-diazepane
InChI:
InChI=1S/C11H17N3.3C7H8O3S/c1-4-12-7-9-14(8-1)10-11-2-5-13-6-3-11;3*1-6-2-4-7(5-3-6)11(8,9)10/h2-3,5-6,12H,1,4,7-10H2;3*2-5H,1H3,(H,8,9,10)
InChI Key:
NCFKRNIACVYSSO-UHFFFAOYSA-N
SMILES:
N1CCCN(CC1)Cc1ccncc1.Cc1ccc(cc1)S(=O)(=O)O.Cc1ccc(cc1)S(=O)(=O)O.Cc1ccc(cc1)S(=O)(=O)O
Properties
Complexity:
361
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
707.2g/mol
Formal Charge:
0
Heavy Atom Count:
47
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
707.872g/mol
Monoisotopic Mass:
707.2g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
216A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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