Chemical ID: 3966576

CCOc1ccc(cc1OCC)Cc2c3cc(c(cc3ccn2)OCC)OCC
Chemical ID:
3966576
Name [?]:
1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-isoquinoline
SMILES [?]:
CCOc1ccc(cc1OCC)Cc2c3cc(c(cc3ccn2)OCC)OCC
InChi [?]:
InChI=1/C24H29NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-12,14-16H,5-8,13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,12,26,29,2,11,25,28,6,5,21,22,13,8,19,16,7,20,15,14,4,9,18,17,23,3,10,24,27/rA:29nCCOCCCCCCOCCCCCCCCCCCCNOCCOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;s13;s14;s15;d16;s17;d18;d15s19;s20;d21;d14s22;s18;s24;s25;s17;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H29NO4
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:7.81691
Area:639.515
Solvation:-8.17097
Coulombic:-33.3342
Bond Count [?]
All:31
Single:23
Double:8
Rotors:10
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:395.491
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.7
LogP (Chemaxon):4.11

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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