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Chemical ID: 5704349
Chemical ID:
5704349
Name [?]:
None
SMILES [?]:
CC1Cc2c3ccccc3[nH]c2C([NH+]1CC(COc4ccccc4)O)c5ccc(c(c5)OC)OC
InChi [?]:
InChI=1/C29H32N2O4/c1-19-15-24-23-11-7-8-12-25(23)30-28(24)29(20-13-14-26(33-2)27(16-20)34-3)31(19)17-21(32)18-35-22-9-5-4-6-10-22/h4-14,16,19,21,29-30,32H,15,17-18H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,35,33,22,21,23,7,8,20,24,6,9,27,28,3,31,15,17,2,26,16,19,5,4,10,29,30,12,13,11,14,25,34,32,18/E:(5,6)(9,10)/rA:35cCCCCCCCCCCNCCN+CCCOCCCCCCOCCCCCCOCOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;d4s11;s12;s2s13;s14;s15;s16;s17;s18;s19;d20;s21;d22;d19s23;s16;s13;s26;d27;s28;d29;d26s30;s30;s32;s29;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H33N2O4+ |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | -18.8672 |
Area: | 708.405 |
Solvation: | -36.5773 |
Coulombic: | -17.5643 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 473.583 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.35 |
LogP (Chemaxon): | 5.08 |
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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