ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6806219

CC(CCc1ccccc1)NC(=O)c2cc(nc3c2cccc3)c4cc[nH+]cc4

Chemical ID:

6806219

Name [?]:

N-(1-methyl-3-phenyl-propyl)-2-(1H-pyridin-4-yl)quinoline-4-carboxamide

SMILES [?]:

CC(CCc1ccccc1)NC(=O)c2cc(nc3c2cccc3)c4cc[nH+]cc4

InChi [?]:

InChI=1/C25H23N3O/c1-18(11-12-19-7-3-2-4-8-19)27-25(29)22-17-24(20-13-15-26-16-14-20)28-23-10-6-5-9-21(22)23/h2-10,13-18H,11-12H2,1H3,(H,27,29)/p+1

InChi Info:

AuxInfo=1/1/N:1,8,7,9,21,22,6,10,20,23,3,4,25,29,26,28,15,2,5,24,19,14,18,16,12,27,11,17,13/E:(3,4)(7,8)(13,14)(15,16)/rA:29cCCCCCCCCCCNCOCCCNCCCCCCCCCN+CC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s2;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;d20;s21;s18d22;s16;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₄N₃O+
All Atoms:	53
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	-20.9993
Area:	629.161
Solvation:	-36.7284
Coulombic:	-18.9044

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	382.478
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.99
LogP (Chemaxon):	4.64

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value