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Substance Name: 1,3,8-Triazaspiro(4,5)decane-3-carboxamide, N,N-dimethyl-8-(3-(2-(2-thienyl)-1,3-dioxolan-2-yl)propyl)-4-oxo-1-phenyl-, fumarate, hemihydrate
RN: 102395-28-8
InChIKey: XEULBURUTFYTKY-VNKKNNBQSA-N

Molecular Formula

  • C26-H34-N4-O4-S.C4-H4-O4.1/2H2-O

Molecular Weight

  • 1247.4472
 
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Names and Synonyms

  • 1,3,8-Triazaspiro(4,5)decane-3-carboxamide, N,N-dimethyl-8-(3-(2-(2-thienyl)-1,3-dioxolan-2-yl)propyl)-4-oxo-1-phenyl-, fumarate, hemihydrate

Registry Numbers

CAS Registry Number

  • 102395-28-8

System Generated Number

  • 0102395288

Molecular Formulas

Molecular Formula

  • C26-H34-N4-O4-S.C4-H4-O4.1/2H2-O

Molecular Formula Fragments

  • C26-H34-N4-O4-S
  • C4-H4-O4
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/2C26H34N4O4S.2C4H4O4.H2O/c2*1-27(2)24(32)29-20-30(21-8-4-3-5-9-21)25(23(29)31)12-15-28(16-13-25)14-7-11-26(33-17-18-34-26)22-10-6-19-35-22;2*5-3(6)1-2-4(7)8;/h2*3-6,8-10,19H,7,11-18,20H2,1-2H3;2*1-2H,(H,5,6)(H,7,8);1H2/b;;2*2-1+;

InChIKey

XEULBURUTFYTKY-VNKKNNBQSA-N

Smiles

CN(C(=O)N1C(=O)C2(N(C1)c3ccccc3)CCN(CC2)CCCC4(OCCO4)c5sccc5)C.CN(C(=O)N1C(=O)C2(N(C1)c3ccccc3)CCN(CC2)CCCC4(OCCO4)c5sccc5)C.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O.O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 20mg/kg (20mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#11914,