Chemical ID: 4603404

CCC1C(C(c2ccccc2N1C(=O)c3ccc(cc3)[N+](=O)[O-])Nc4ccccc4)C
Chemical ID:
4603404
Name [?]:
(4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-nitrophenyl)-methanone
SMILES [?]:
CCC1C(C(c2ccccc2N1C(=O)c3ccc(cc3)[N+](=O)[O-])Nc4ccccc4)C
InChi [?]:
InChI=1/C25H25N3O3/c1-3-22-17(2)24(26-19-9-5-4-6-10-19)21-11-7-8-12-23(21)27(22)25(29)18-13-15-20(16-14-18)28(30)31/h4-17,22,24,26H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,2,28,27,29,8,9,26,30,7,10,16,20,17,19,4,15,25,18,6,3,11,5,13,24,12,21,14,22,23/E:(5,6)(9,10)(13,14)(15,16)(30,31)/CRV:28.5/rA:31cCCCCCCCCCCCNCOCCCCCCN+OO-NCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s3s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s18;d21;s21;s5;s24;s25;d26;s27;d28;d25s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H25N3O3
All Atoms:31
Heavy Atoms:31
Chiral Atoms:3
ZAP Information [?]
Total:7.66176
Area:621.501
Solvation:-7.87577
Coulombic:-43.5804
Bond Count [?]
All:34
Single:23
Double:11
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:415.484
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:5.63
LogP (Chemaxon):5.51

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Experimental Annotations

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Descriptor Annotations

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