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Chemical ID: 5928846
Chemical ID:
5928846
Name [?]:
3-chloro-8-(m-tolyl)-N-(1,1,3,3-tetramethylbutyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
Cc1cccc(c1)c2c(n3cc(ccc3n2)Cl)NC(C)(C)CC(C)(C)C
InChi [?]:
InChI=1/C22H28ClN3/c1-15-8-7-9-16(12-15)19-20(25-22(5,6)14-21(2,3)4)26-13-17(23)10-11-18(26)24-19/h7-13,25H,14H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,24,25,26,20,21,4,3,5,13,14,7,11,22,2,6,12,15,8,9,23,19,17,16,18,10/E:(2,3,4)(5,6)/rA:26nCCCCCCCCCNCCCCCNClNCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;s10;d11;s12;d13;s10s14;s8d15;s12;s9;s18;s19;s19;s19;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28ClN3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3166 |
Area: | 543.249 |
Solvation: | -1.26461 |
Coulombic: | -27.3039 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 369.931 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 7.4 |
LogP (Chemaxon): | 6.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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