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Chemical ID: 3966576
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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