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Chemical ID: 6823443
Chemical ID:
6823443
Name [?]:
1-(4-benzyl-2,3,5,6-tetrahydropyrazin-1-yl)-3-(3-methyl-5,6,7,8-tetrahydrocarbazol-9-yl)-propan-2-ol
SMILES [?]:
Cc1ccc2c(c1)c3c(n2CC(C[NH+]4CC[NH+](CC4)Cc5ccccc5)O)CCCC3
InChi [?]:
InChI=1/C27H35N3O/c1-21-11-12-27-25(17-21)24-9-5-6-10-26(24)30(27)20-23(31)19-29-15-13-28(14-16-29)18-22-7-3-2-4-8-22/h2-4,7-8,11-12,17,23,31H,5-6,9-10,13-16,18-20H2,1H3/p+2
InChi Info:
AuxInfo=1/1/N:1,24,23,25,30,29,22,26,31,28,3,4,16,18,15,19,7,20,13,11,2,21,12,8,6,9,5,17,14,10,27/E:(3,4)(7,8)(13,14)(15,16)/rA:31cCCCCCCCCCNCCCN+CCN+CCCCCCCCCOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s5s9;s10;s11;s12;s13;s14;s15;s16;s17;s14s18;s17;s20;s21;d22;s23;d24;d21s25;s12;s9;s28;s29;s8s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H37N3O+2 |
All Atoms: | 68 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -88.9196 |
Area: | 659.293 |
Solvation: | -105.402 |
Coulombic: | 88.4664 |
Bond Count [?]
All: | 35 |
Single: | 28 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 419.602 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 4.21 |
LogP (Chemaxon): | 5.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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