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Chemical ID: 4673157
Chemical ID:
4673157
Name [?]:
2-[3-(2-diethylaminoethyl)-2-imino-benzoimidazol-1-yl]-1-(2-naphthyl)ethanone
SMILES [?]:
CCN(CC)CCn1c2ccccc2n(c1=N)CC(=O)c3ccc4ccccc4c3
InChi [?]:
InChI=1/C25H28N4O/c1-3-27(4-2)15-16-28-22-11-7-8-12-23(22)29(25(28)26)18-24(30)21-14-13-19-9-5-6-10-20(19)17-21/h5-14,17,26H,3-4,15-16,18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,5,2,4,26,27,11,12,25,28,10,13,23,22,6,7,30,18,24,29,21,9,14,19,16,17,3,8,15,20/E:(1,2)(3,4)/rA:30nCCNCCCCNCCCCCCNCNCCOCCCCCCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s11;d12;d9s13;s14;s8s15;w16;s15;s18;d19;s19;s21;d22;s23;s24;d25;s26;d27;d24s28;d21s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H28N4O |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0864 |
Area: | 650.528 |
Solvation: | -4.17678 |
Coulombic: | -40.0791 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 400.516 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.04 |
LogP (Chemaxon): | 5.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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