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Chemical ID: 6825677
Chemical ID:
6825677
Name [?]:
None
SMILES [?]:
CCCCOc1ccc(cc1OC)C2c3c(=O)c4cc(c(cc4oc3C(=O)N2CCC[NH+](C)C)C)C
InChi [?]:
InChI=1/C29H36N2O5/c1-7-8-14-35-22-11-10-20(17-24(22)34-6)26-25-27(32)21-15-18(2)19(3)16-23(21)36-28(25)29(33)31(26)13-9-12-30(4)5/h10-11,15-17,26H,7-9,12-14H2,1-6H3/p+1
InChi Info:
AuxInfo=1/1/N:1,36,35,33,34,13,2,3,30,8,7,31,29,4,19,22,10,20,21,9,18,6,23,11,15,14,16,25,26,32,28,17,27,12,5,24/E:(4,5)/rA:36cCCCCOCCCCCCOCCCCOCCCCCCOCCONCCCN+CCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;d15s24;s25;d26;s14s26;s28;s29;s30;s31;s32;s32;s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H37N2O5+ |
All Atoms: | 73 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -20.3037 |
Area: | 735.028 |
Solvation: | -38.6794 |
Coulombic: | -18.1647 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 493.615 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.42 |
LogP (Chemaxon): | 4.32 |
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.
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