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Chemical ID: 3861728
Chemical ID:
3861728
Name [?]:
N-cyclohexyl-3-methyl-8-(p-tolyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
Cc1ccc(cc1)c2c(n3cc(ccc3n2)C)NC4CCCCC4
InChi [?]:
InChI=1/C21H25N3/c1-15-8-11-17(12-9-15)20-21(22-18-6-4-3-5-7-18)24-14-16(2)10-13-19(24)23-20/h8-14,18,22H,3-7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,22,21,23,20,24,3,7,13,4,6,14,11,2,12,5,19,15,8,9,18,16,10/E:(4,5)(6,7)(8,9)(11,12)/rA:24nCCCCCCCCCNCCCCCNCNCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;d11;s12;d13;s10s14;s8d15;s12;s9;s18;s19;s20;s21;s22;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25N3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5269 |
Area: | 523.557 |
Solvation: | -1.56202 |
Coulombic: | -26.3105 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 319.443 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 5.49 |
LogP (Chemaxon): | 5.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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