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Chemical ID: 7150358
Chemical ID:
7150358
Name [?]:
None
SMILES [?]:
CCOC(=O)c1c(oc2c1c3c(c4c2cccc4)OC[NH+](C3)CCc5c[nH]c6c5cccc6)C
InChi [?]:
InChI=1/C28H26N2O4/c1-3-32-28(31)24-17(2)34-27-21-10-5-4-9-20(21)26-22(25(24)27)15-30(16-33-26)13-12-18-14-29-23-11-7-6-8-19(18)23/h4-11,14,29H,3,12-13,15-16H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,34,2,17,16,31,32,30,18,15,33,24,23,26,22,20,7,25,29,13,14,11,28,6,10,12,9,4,27,21,5,3,19,8/rA:34cCCOCOCCOCCCCCCCCCCOCN+CCCCCNCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6s9;d10;s11;d12;d9s13;s14;d15;s16;s13d17;s12;s19;s20;s11s21;s21;s23;s24;d25;s26;s27;s25s28;d29;s30;d31;d28s32;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H27N2O4+ |
All Atoms: | 61 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -17.4277 |
Area: | 682.598 |
Solvation: | -34.4927 |
Coulombic: | -11.5174 |
Bond Count [?]
All: | 39 |
Single: | 28 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 455.525 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.38 |
LogP (Chemaxon): | 5.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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