Chemical ID: 6823443

Cc1ccc2c(c1)c3c(n2CC(C[NH+]4CC[NH+](CC4)Cc5ccccc5)O)CCCC3
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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