Chemical ID: 7458306

COc1ccc2c(cc(=O)oc2c1)C[NH+]3CCC(CC3)Cc4ccccc4
Chemical ID:
7458306
Name [?]:
4-[(4-benzyl-3,4,5,6-tetrahydro-2H-pyridin-1-yl)methyl]-7-methoxy-chromen-2-one
SMILES [?]:
COc1ccc2c(cc(=O)oc2c1)C[NH+]3CCC(CC3)Cc4ccccc4
InChi [?]:
InChI=1/C23H25NO3/c1-26-20-7-8-21-19(14-23(25)27-22(21)15-20)16-24-11-9-18(10-12-24)13-17-5-3-2-4-6-17/h2-8,14-15,18H,9-13,16H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,25,24,26,23,27,4,5,17,19,16,20,21,8,13,14,22,18,7,3,6,12,9,15,10,2,11/E:(3,4)(5,6)(9,10)(11,12)/rA:27nCOCCCCCCCOOCCCN+CCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;s9;d6s11;d3s12;s7;s14;s15;s16;s17;s18;s15s19;s18;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H26NO3+
All Atoms:53
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:-21.5728
Area:580.824
Solvation:-36.0934
Coulombic:6.73483
Bond Count [?]
All:30
Single:22
Double:8
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:364.457
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.17
LogP (Chemaxon):4.41

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue