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Chemical ID: 4560873
Chemical ID:
4560873
Name [?]:
None
SMILES [?]:
CC=C1C[N+]2(CCC34C2CC1C(=C3Nc5c4cccc5)C=NNc6ccccc6)C
InChi [?]:
InChI=1/C26H29N4/c1-3-18-17-30(2)14-13-26-22-11-7-8-12-23(22)28-25(26)21(20(18)15-24(26)30)16-27-29-19-9-5-4-6-10-19/h3-12,16,20,24,28-29H,13-15,17H2,1-2H3/q+1
InChi Info:
AuxInfo=1/0/N:1,30,2,27,26,28,18,19,25,29,17,20,7,6,10,21,4,3,24,11,12,16,15,9,13,8,22,14,23,5/E:(5,6)(9,10)/CRV:30+1/rA:30cCCCCN+CCCCCCCCNCCCCCCCNNCCCCCCC/rB:s1;w2;s3;s4;s5;s6;s7;s5s8;s9;s3s10;s11;s8d12;s13;s14;s8s15;d16;s17;d18;d15s19;s12;w21;s22;s23;s24;d25;s26;d27;d24s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29N4+ |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | -14.1055 |
Area: | 570.439 |
Solvation: | -28.3665 |
Coulombic: | 1.75855 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 397.535 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.52 |
LogP (Chemaxon): | -1.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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