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Chemical ID: 6825678
Chemical ID:
6825678
Name [?]:
None
SMILES [?]:
CCCCOc1cccc(c1)C2c3c(=O)c4cc(c(cc4oc3C(=O)N2CCC[NH+](C)C)C)C
InChi [?]:
InChI=1/C28H34N2O4/c1-6-7-14-33-21-11-8-10-20(17-21)25-24-26(31)22-15-18(2)19(3)16-23(22)34-27(24)28(32)30(25)13-9-12-29(4)5/h8,10-11,15-17,25H,6-7,9,12-14H2,1-5H3/p+1
InChi Info:
AuxInfo=1/1/N:1,34,33,31,32,2,3,8,28,9,7,29,27,4,17,20,11,18,19,10,6,16,21,13,12,14,23,24,30,26,15,25,5,22/E:(4,5)/rA:34cCCCCOCCCCCCCCCOCCCCCCOCCONCCCN+CCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;d13s22;s23;d24;s12s24;s26;s27;s28;s29;s30;s30;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H35N2O4+ |
All Atoms: | 69 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -18.0062 |
Area: | 722.413 |
Solvation: | -36.0666 |
Coulombic: | -12.7337 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 463.589 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.77 |
LogP (Chemaxon): | 4.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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