ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4953023

CCN(CC)CCCC(Cc1ccccc1)Nc2c3ccc(cc3nc4c2cc(cc4)OC)Cl

Chemical ID:

4953023

Name [?]:

N'-(6-chloro-2-methoxy-acridin-9-yl)-N,N-diethyl-5-phenyl-pentane-1,4-diamine

SMILES [?]:

CCN(CC)CCCC(Cc1ccccc1)Nc2c3ccc(cc3nc4c2cc(cc4)OC)Cl

InChi [?]:

InChI=1/C29H34ClN3O/c1-4-33(5-2)17-9-12-23(18-21-10-7-6-8-11-21)31-29-25-15-13-22(30)19-28(25)32-27-16-14-24(34-3)20-26(27)29/h6-8,10-11,13-16,19-20,23H,4-5,9,12,17-18H2,1-3H3,(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,5,33,2,4,14,13,15,7,12,16,8,21,30,20,31,6,10,23,28,11,22,9,29,19,27,26,24,18,34,17,25,3,32/E:(1,2)(4,5)(7,8)(10,11)/rA:34cCCNCCCCCCCCCCCCCNCCCCCCCNCCCCCCOCCl/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s9;s17;s18;s19;d20;s21;d22;d19s23;s24;d25;d18s26;s27;d28;s29;s26d30;s29;s32;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₄ClN₃O
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	13.2402
Area:	667.601
Solvation:	-3.44977
Coulombic:	-32.4533

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	476.053
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.98
LogP (Chemaxon):	6.64

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