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Chemical ID: 5120068

CC[n+]1ccc(cc1)Nc2ccc(cc2)NC(=O)c3ccc(cc3)Nc4cc[n+](c5c4cc(cc5)N)CC

Chemical ID:

5120068

Name [?]:

4-[(6-amino-1-ethyl-4-quinolyl)amino]-N-[4-[(1-ethyl-4-pyridyl)amino]phenyl]-benzamide

SMILES [?]:

CC[n+]1ccc(cc1)Nc2ccc(cc2)NC(=O)c3ccc(cc3)Nc4cc[n+](c5c4cc(cc5)N)CC

InChi [?]:

InChI=1/C31H30N6O/c1-3-36-18-15-27(16-19-36)33-24-10-12-26(13-11-24)35-31(38)22-5-8-25(9-6-22)34-29-17-20-37(4-2)30-14-7-23(32)21-28(29)30/h5-21H,3-4,32H2,1-2H3,(H,35,38)/p+2

InChi Info:

AuxInfo=1/5/N:1,38,2,37,20,24,34,21,23,11,15,12,14,35,5,7,27,4,8,28,32,19,33,10,22,13,6,31,26,30,17,36,9,25,16,3,29,18/E:(5,6)(8,9)(10,11)(12,13)(15,16)(18,19)/rA:38nCCN+CCCCCNCCCCCCNCOCCCCCCNCCCN+CCCCCCNCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s12;d13;d10s14;s13;s16;d17;s17;s19;d20;s21;d22;d19s23;s22;s25;s26;d27;s28;d29;d26s30;s31;d32;s33;s30d34;s33;s29;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₃₂N₆O+2
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	-47.8517
Area:	781.501
Solvation:	-67.3892
Coulombic:	-7.61432

Bond Count [?]

All:	42
Single:	27
Double:	15
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	504.626
H-Bond Donors:	5
H-Bond Acceptors:	5
XLogP:	3.9
LogP (Chemaxon):	-2.95

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value