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186537-30-4 | 3-Isoquinolinecarboxamide,N-(1,1-dimethylethyl)-1,2,3,4-tetrahydro-, (3S)-, sulfate (1:1)
CAS No: 186537-30-4 Catalog No: AG007SAA MDL No:
Product Description
Catalog Number:
AG007SAA
Chemical Name:
3-Isoquinolinecarboxamide,N-(1,1-dimethylethyl)-1,2,3,4-tetrahydro-, (3S)-, sulfate (1:1)
CAS Number:
186537-30-4
Molecular Formula:
C14H22N2O5S
Molecular Weight:
330.3999
IUPAC Name:
(3S)-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;sulfuric acid
InChI:
InChI=1S/C14H20N2O.H2O4S/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12;1-5(2,3)4/h4-7,12,15H,8-9H2,1-3H3,(H,16,17);(H2,1,2,3,4)/t12-;/m0./s1
InChI Key:
IYYLZLVBDMXMOV-YDALLXLXSA-N
SMILES:
OS(=O)(=O)O.O=C([C@H]1NCc2c(C1)cccc2)NC(C)(C)C
Properties
Complexity:
364
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
330.125g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
330.399g/mol
Monoisotopic Mass:
330.125g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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