23043148
  -OEChem-04262412162D

 73 73  0     1  0  0  0  0  0999 V2000
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    6.8100   -2.5970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
23043148

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
475

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7AAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAIAAAAADgLBGCQyAIMAAACQBiBCAAACAAAgBQAIiAAIAogIoCKBkxCEIAAggACIiA8QgMAPhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-chlorophenyl)-2-[3-[dodecyl(methyl)amino]propyl]pent-4-enenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-chlorophenyl)-2-[3-[dodecyl(methyl)amino]propyl]-4-pentenenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-chlorophenyl)-2-[3-[dodecyl(methyl)amino]propyl]pent-4-enenitrile

> <PUBCHEM_IUPAC_NAME>
2-(4-chlorophenyl)-2-[3-[dodecyl(methyl)amino]propyl]pent-4-enenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-chlorophenyl)-2-[3-[dodecyl(methyl)amino]propyl]pent-4-enenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-chlorophenyl)-2-[3-[lauryl(methyl)amino]propyl]pent-4-enenitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H43ClN2/c1-4-6-7-8-9-10-11-12-13-14-22-30(3)23-15-21-27(24-29,20-5-2)25-16-18-26(28)19-17-25/h5,16-19H,2,4,6-15,20-23H2,1,3H3

> <PUBCHEM_IUPAC_INCHIKEY>
XCDDTWZFTRUKQW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
9.5

> <PUBCHEM_EXACT_MASS>
430.3114771

> <PUBCHEM_MOLECULAR_FORMULA>
C27H43ClN2

> <PUBCHEM_MOLECULAR_WEIGHT>
431.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCN(C)CCCC(CC=C)(C#N)C1=CC=C(C=C1)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCN(C)CCCC(CC=C)(C#N)C1=CC=C(C=C1)Cl

> <PUBCHEM_CACTVS_TPSA>
27

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.3114771

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  22  8
16  23  8
22  26  8
23  27  8
26  28  8
27  28  8
4  5  3

$$$$