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Chemical ID: 6744896
Chemical ID:
6744896
Name [?]:
None
SMILES [?]:
CCc1c(n(c2n1c3c([nH+]2)n(c(=O)n(c3=O)C)C)CCc4ccc(c(c4)OCC)OCC)c5ccccc5
InChi [?]:
InChI=1/C29H33N5O4/c1-6-21-24(20-12-10-9-11-13-20)33(17-16-19-14-15-22(37-7-2)23(18-19)38-8-3)28-30-26-25(34(21)28)27(35)32(5)29(36)31(26)4/h9-15,18H,6-8,16-17H2,1-5H3/p+1
InChi Info:
AuxInfo=1/1/N:1,32,29,18,17,2,31,28,36,35,37,34,38,22,23,20,19,26,21,33,3,24,25,4,8,9,15,6,12,10,11,14,5,7,16,13,30,27/E:(10,11)(12,13)/rA:38nCCCCNCNCCN+NCONCOCCCCCCCCCCOCCOCCCCCCCC/rB:s1;s2;d3;s4;s5;s3s6;s7;d8;d6s9;s9;s11;d12;s12;s8s14;d15;s14;s11;s5;s19;s20;s21;d22;s23;d24;d21s25;s25;s27;s28;s24;s30;s31;s4;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H34N5O4+ |
All Atoms: | 72 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -19.6064 |
Area: | 769.034 |
Solvation: | -38.8323 |
Coulombic: | -55.7941 |
Bond Count [?]
All: | 42 |
Single: | 31 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 516.612 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.55 |
LogP (Chemaxon): | 5.15 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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