Chemical ID: 3911682

c1c2cc3c(cc2[nH]c(=O)c1CN(Cc4nnnn4C5CCCC5)CC6CCCO6)OCO3
Chemical ID:
3911682
Name [?]:
None
SMILES [?]:
c1c2cc3c(cc2[nH]c(=O)c1CN(Cc4nnnn4C5CCCC5)CC6CCCO6)OCO3
InChi [?]:
InChI=1/C23H28N6O4/c30-23-16(8-15-9-20-21(33-14-32-20)10-19(15)24-23)11-28(12-18-6-3-7-31-18)13-22-25-26-27-29(22)17-4-1-2-5-17/h8-10,17-18H,1-7,11-14H2,(H,24,30)
InChi Info:
AuxInfo=1/1/N:22,23,28,21,24,27,29,1,3,6,12,25,14,32,2,11,20,26,7,4,5,15,9,8,16,17,18,13,19,10,30,33,31/E:(1,2)(4,5)/rA:33cCCCCCCCNCOCCNCCNNNNCCCCCCCCCCOOCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;d1s9;s11;s12;s13;s14;d15;s16;d17;s15s18;s19;s20;s21;s22;s20s23;s13;s25;s26;s27;s28;s26s29;s5;s31;s4s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H28N6O4
All Atoms:33
Heavy Atoms:33
Chiral Atoms:2
ZAP Information [?]
Total:10.8202
Area:652.537
Solvation:-5.4932
Coulombic:-54.6088
Bond Count [?]
All:38
Single:31
Double:7
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:452.506
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:1.0
LogP (Chemaxon):2.17

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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