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Chemical ID: 5677986
Chemical ID:
5677986
Name [?]:
None
SMILES [?]:
CC1=C2CC3C(CC2(CCC1)C)OC(=O)C3C[NH2+]CCC4(CCOC(C4)(C)C)c5ccc(cc5)OC
InChi [?]:
InChI=1/C31H45NO4/c1-21-7-6-12-30(4)18-27-24(17-26(21)30)25(28(33)36-27)19-32-15-13-31(14-16-35-29(2,3)20-31)22-8-10-23(34-5)11-9-22/h8-11,24-25,27,32H,6-7,12-20H2,1-5H3/p+1
InChi Info:
AuxInfo=1/1/N:1,27,28,12,36,10,11,30,34,31,33,9,20,22,19,23,4,7,17,26,2,29,32,5,16,3,6,14,25,8,21,18,15,35,24,13/E:(2,3)(8,9)(10,11)/rA:36cCCCCCCCCCCCCOCOCCN+CCCCCOCCCCCCCCCCOC/rB:s1;d2;s3;s4;s5;s6;s3s7;s8;s9;s2s10;s8;s6;s13;d14;s5s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s21s25;s25;s25;s21;s29;d30;s31;d32;d29s33;s32;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H46NO4+ |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | -20.636 |
Area: | 729.71 |
Solvation: | -38.8788 |
Coulombic: | 3.42251 |
Bond Count [?]
All: | 40 |
Single: | 35 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 496.701 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 5.25 |
LogP (Chemaxon): | 4.37 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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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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