Chemical ID: 3911730

Cc1ccc(cc1)CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)Cc5nnnn5C6CCCCC6
Chemical ID:
3911730
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)Cc5nnnn5C6CCCCC6
InChi [?]:
InChI=1/C27H30N6O3/c1-18-7-9-19(10-8-18)14-32(16-26-29-30-31-33(26)22-5-3-2-4-6-22)15-21-11-20-12-24-25(36-17-35-24)13-23(20)28-27(21)34/h7-13,22H,2-6,14-17H2,1H3,(H,28,34)
InChi Info:
AuxInfo=1/1/N:1,34,33,35,32,36,3,7,4,6,12,14,17,8,10,25,23,2,5,13,11,31,18,15,16,26,20,19,27,28,29,9,30,21,24,22/E:(3,4)(5,6)(7,8)(9,10)/rA:36cCCCCCCCCNCCCCCCCCCNCOOCOCCNNNNCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;s13;d14;s15;d16;d13s17;s18;s11s19;d20;s16;s22;s15s23;s9;s25;d26;s27;d28;s26s29;s30;s31;s32;s33;s34;s31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H30N6O3
All Atoms:36
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:12.6068
Area:673.156
Solvation:-4.22209
Coulombic:-49.2414
Bond Count [?]
All:41
Single:31
Double:10
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:486.566
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.36
LogP (Chemaxon):4.57

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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