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Chemical ID: 7333525
Chemical ID:
7333525
Name [?]:
1-allyl-3-[1-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-1-methyl-ethyl]-2,5-dimethyl-pyrrole
SMILES [?]:
Cc1cc(c(n1CC=C)C)C(C)(C)c2cc(n(c2C)CC=C)C
InChi [?]:
InChI=1/C21H30N2/c1-9-11-22-15(3)13-19(17(22)5)21(7,8)20-14-16(4)23(12-10-2)18(20)6/h9-10,13-14H,1-2,11-12H2,3-8H3
InChi Info:
AuxInfo=1/0/N:9,22,1,23,10,19,12,13,8,21,7,20,3,15,2,16,5,18,4,14,11,6,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/rA:23nCCCCCNCCCCCCCCCCNCCCCCC/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s5;s4;s11;s11;s11;s14;d15;s16;d14s17;s18;s17;s20;d21;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H30N2 |
All Atoms: | 53 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4544 |
Area: | 529.048 |
Solvation: | -1.77183 |
Coulombic: | -13.685 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 310.476 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 5.34 |
LogP (Chemaxon): | 5.22 |
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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