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Chemical ID: 6760379
Chemical ID:
6760379
Name [?]:
2-furylmethyl-[3-(4-isopropoxyphenyl)-3-(2-methoxyphenyl)-propyl]-ammonium
SMILES [?]:
CC(C)Oc1ccc(cc1)C(CC[NH2+]Cc2ccco2)c3ccccc3OC
InChi [?]:
InChI=1/C24H29NO3/c1-18(2)28-20-12-10-19(11-13-20)22(23-8-4-5-9-24(23)26-3)14-15-25-17-21-7-6-16-27-21/h4-13,16,18,22,25H,14-15,17H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,28,23,24,18,17,22,25,7,9,6,10,12,13,19,15,2,8,5,16,11,21,26,14,27,20,4/E:(1,2)(10,11)(12,13)/rA:28cCCCOCCCCCCCCCN+CCCCCOCCCCCCOC/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;s14;s15;d16;s17;d18;s16s19;s11;s21;d22;s23;d24;d21s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H30NO3+ |
All Atoms: | 58 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -20.8964 |
Area: | 643.581 |
Solvation: | -36.9859 |
Coulombic: | 11.3481 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 380.5 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.66 |
LogP (Chemaxon): | 4.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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