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Chemical ID: 7175161
Chemical ID:
7175161
Name [?]:
None
SMILES [?]:
CCOC(=O)c1c(oc2c1c(c(c3c2cccc3)O)C(c4ccc(cc4)C)[NH+]5CCOCC5)C
InChi [?]:
InChI=1/C28H29NO5/c1-4-33-28(31)22-18(3)34-27-21-8-6-5-7-20(21)26(30)24(23(22)27)25(29-13-15-32-16-14-29)19-11-9-17(2)10-12-19/h5-12,25,30H,4,13-16H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,27,34,2,17,16,18,15,23,25,22,26,29,33,30,32,24,7,21,13,14,6,10,11,20,12,9,4,28,19,5,31,3,8/E:(9,10)(11,12)(13,14)(15,16)/rA:34cCCOCOCCOCCCCCCCCCCOCCCCCCCCN+CCOCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6s9;d10;s11;d12;d9s13;s14;d15;s16;s13d17;s12;s11;s20;s21;d22;s23;d24;d21s25;s24;s20;s28;s29;s30;s31;s28s32;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H30NO5+ |
All Atoms: | 64 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -13.6356 |
Area: | 634.448 |
Solvation: | -29.4968 |
Coulombic: | -23.3849 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 460.542 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.8 |
LogP (Chemaxon): | 5.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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