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74240-94-1 | N-(4-(DIETHYLAMINO)-1,1-DIMETHYL-2-BUTYNYL)PHENOTHIAZINE-10-CARBOXAMIDE CITRATE
CAS No: 74240-94-1 Catalog No: AG005CRL MDL No:
Product Description
Catalog Number:
AG005CRL
Chemical Name:
N-(4-(DIETHYLAMINO)-1,1-DIMETHYL-2-BUTYNYL)PHENOTHIAZINE-10-CARBOXAMIDE CITRATE
CAS Number:
74240-94-1
Molecular Formula:
C29H35N3O8S
Molecular Weight:
585.6685
IUPAC Name:
N-[5-(diethylamino)-2-methylpent-3-yn-2-yl]phenothiazine-10-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
InChI:
InChI=1S/C23H27N3OS.C6H8O7/c1-5-25(6-2)17-11-16-23(3,4)24-22(27)26-18-12-7-9-14-20(18)28-21-15-10-8-13-19(21)26;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-10,12-15H,5-6,17H2,1-4H3,(H,24,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChI Key:
XASGDCSXBVSYFT-UHFFFAOYSA-N
SMILES:
OC(=O)CC(C(=O)O)(CC(=O)O)O.CCN(CC#CC(NC(=O)N1c2ccccc2Sc2c1cccc2)(C)C)CC
Properties
Complexity:
809
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
585.214g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
585.672g/mol
Monoisotopic Mass:
585.214g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
193A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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