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Chemical ID: 7559095
Chemical ID:
7559095
Name [?]:
None
SMILES [?]:
CCC1C[NH+]2CCc3cc(c(cc3C2CC1CC4c5cc(c(cc5CC[NH2+]4)O)OC)OC)OC
InChi [?]:
InChI=1/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/p+2
InChi Info:
AuxInfo=1/1/N:1,30,34,32,2,25,7,26,6,17,15,23,9,20,12,4,3,24,8,16,19,13,18,14,22,21,10,11,27,5,28,29,33,31/rA:34cCCCCN+CCCCCCCCCCCCCCCCCCCCCN+OOCOCOC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s5s13;s14;s3s15;s16;s17;s18;s19;d20;s21;d22;d19s23;s24;s25;s18s26;s22;s21;s29;s11;s31;s10;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H40N2O4+2 |
All Atoms: | 74 |
Heavy Atoms: | 34 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | -85.713 |
Area: | 678.003 |
Solvation: | -102.663 |
Coulombic: | 64.2224 |
Bond Count [?]
All: | 38 |
Single: | 32 |
Double: | 6 |
Rotors: | 6 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 4.03 |
LogP (Chemaxon): | None |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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