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1224690-84-9 | Heptanoic acid, 7-[(3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[c,f][1,2]thiazepin-11-yl)amino]-, sulfate, hydrate (2:1:2)
CAS No: 1224690-84-9 Catalog No: AG0017A1 MDL No:
Product Description
Catalog Number:
AG0017A1
Chemical Name:
Heptanoic acid, 7-[(3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[c,f][1,2]thiazepin-11-yl)amino]-, sulfate, hydrate (2:1:2)
CAS Number:
1224690-84-9
Molecular Formula:
C42H56Cl2N4O14S3
Molecular Weight:
1008.0134
IUPAC Name:
7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid;sulfuric acid;dihydrate
InChI:
InChI=1S/2C21H25ClN2O4S.H2O4S.2H2O/c2*1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28;1-5(2,3)4;;/h2*5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26);(H2,1,2,3,4);2*1H2
InChI Key:
KVVMXNNJBVTOSX-UHFFFAOYSA-N
SMILES:
OS(=O)(=O)O.OC(=O)CCCCCCNC1c2ccccc2N(S(=O)(=O)c2c1ccc(c2)Cl)C.OC(=O)CCCCCCNC1c2ccccc2N(S(=O)(=O)c2c1ccc(c2)Cl)C.O.O
Properties
Complexity:
735
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
5
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1006.233g/mol
Formal Charge:
0
Heavy Atom Count:
65
Hydrogen Bond Acceptor Count:
18
Hydrogen Bond Donor Count:
8
Isotope Atom Count:
0
Molecular Weight:
1008.004g/mol
Monoisotopic Mass:
1006.233g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
275A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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