Chemical ID: 7175161

CCOC(=O)c1c(oc2c1c(c(c3c2cccc3)O)C(c4ccc(cc4)C)[NH+]5CCOCC5)C
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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