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Chemical ID: 6825679
Chemical ID:
6825679
Name [?]:
None
SMILES [?]:
Cc1cc2c(cc1C)oc3c(c2=O)C(N(C3=O)CCC[NH+](C)C)c4cccc(c4)OCCC(C)C
InChi [?]:
InChI=1/C29H36N2O4/c1-18(2)11-14-34-22-10-7-9-21(17-22)26-25-27(32)23-15-19(3)20(4)16-24(23)35-28(25)29(33)31(26)13-8-12-30(5)6/h7,9-10,15-18,26H,8,11-14H2,1-6H3/p+1
InChi Info:
AuxInfo=1/1/N:34,35,1,8,22,23,26,19,25,27,32,20,18,31,3,6,29,33,2,7,24,28,4,5,11,14,12,10,16,21,15,13,17,30,9/E:(1,2)(5,6)/rA:35cCCCCCCCCOCCCOCNCOCCCN+CCCCCCCCOCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s4s11;d12;s11;s14;s10s15;d16;s15;s18;s19;s20;s21;s21;s14;s24;d25;s26;d27;d24s28;s28;s30;s31;s32;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H37N2O4+ |
All Atoms: | 72 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -17.5599 |
Area: | 740.662 |
Solvation: | -36.0764 |
Coulombic: | -12.9955 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 477.615 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.28 |
LogP (Chemaxon): | 4.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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