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Chemical ID: 4562210
Chemical ID:
4562210
Name [?]:
None
SMILES [?]:
CCC1(C2CCC(OC2c3ccccc3O1)(C)C#CC[N+]4(CCCCC4)C)C
InChi [?]:
InChI=1/C25H36NO2/c1-5-25(3)21-14-16-24(2,15-11-19-26(4)17-9-6-10-18-26)28-23(21)20-12-7-8-13-22(20)27-25/h7-8,12-13,21,23H,5-6,9-10,14,16-19H2,1-4H3/q+1
InChi Info:
AuxInfo=1/0/N:1,17,28,27,2,24,12,13,23,25,19,11,14,5,18,6,22,26,20,10,4,15,9,7,3,21,16,8/E:(9,10)(17,18)/CRV:26+1/rA:28cCCCCCCCOCCCCCCCOCCCCN+CCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s4s8;s9;s10;d11;s12;d13;d10s14;s3s15;s7;s7;t18;s19;s20;s21;s22;s23;s24;s21s25;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H36NO2+ |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | -13.8048 |
Area: | 568.025 |
Solvation: | -28.0055 |
Coulombic: | 4.15457 |
Bond Count [?]
All: | 31 |
Single: | 27 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 382.559 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.5 |
LogP (Chemaxon): | -0.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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