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114076-85-6 | 9-Acridinamine, N-heptyl-1,2,3,4-tetrahydro-, (2E)-2-butenedioate (1:1)
CAS No: 114076-85-6 Catalog No: AG000AHH MDL No:
Product Description
Catalog Number:
AG000AHH
Chemical Name:
9-Acridinamine, N-heptyl-1,2,3,4-tetrahydro-, (2E)-2-butenedioate (1:1)
CAS Number:
114076-85-6
Molecular Formula:
C24H32N2O4
Molecular Weight:
412.5219
IUPAC Name:
but-2-enedioic acid;N-heptyl-1,2,3,4-tetrahydroacridin-9-amine
InChI:
InChI=1S/C20H28N2.C4H4O4/c1-2-3-4-5-10-15-21-20-16-11-6-8-13-18(16)22-19-14-9-7-12-17(19)20;5-3(6)1-2-4(7)8/h6,8,11,13H,2-5,7,9-10,12,14-15H2,1H3,(H,21,22);1-2H,(H,5,6)(H,7,8)
InChI Key:
CRUDIYCJIZUAPW-UHFFFAOYSA-N
SMILES:
OC(=O)/C=C/C(=O)O.CCCCCCCNc1c2CCCCc2nc2c1cccc2
Properties
Complexity:
436
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
412.236g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
412.53g/mol
Monoisotopic Mass:
412.236g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
99.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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