ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5216049

C[N+]1=C(c2cc(c(cc2CC1)OCc3ccccc3)OC)Cc4ccc(c(c4)OCc5ccccc5)OC

Chemical ID:

5216049

Name [?]:

6-benzyloxy-1-[(3-benzyloxy-4-methoxy-phenyl)methyl]-7-methoxy-2-methyl-3,4-dihydroisoquinoline

SMILES [?]:

C[N+]1=C(c2cc(c(cc2CC1)OCc3ccccc3)OC)Cc4ccc(c(c4)OCc5ccccc5)OC

InChi [?]:

InChI=1/C33H34NO4/c1-34-17-16-27-20-33(38-23-25-12-8-5-9-13-25)31(36-3)21-28(27)29(34)18-26-14-15-30(35-2)32(19-26)37-22-24-10-6-4-7-11-24/h4-15,19-21H,16-18,22-23H2,1-3H3/q+1

InChi Info:

AuxInfo=1/0/N:1,38,21,34,17,33,35,16,18,32,36,15,19,24,25,10,11,22,28,8,5,30,13,31,14,23,9,4,3,26,6,27,7,2,37,20,29,12/E:(6,7)(8,9)(10,11)(12,13)/CRV:34+1/rA:38nCN+CCCCCCCCCOCCCCCCCOCCCCCCCCOCCCCCCCOC/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;s9;s2s10;s7;s12;s13;s14;d15;s16;d17;d14s18;s6;s20;s3;s22;s23;d24;s25;d26;d23s27;s27;s29;s30;s31;d32;s33;d34;d31s35;s26;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₃H₃₄NO₄₊
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	-20.4685
Area:	771.471
Solvation:	-39.7552
Coulombic:	-4.58271

Bond Count [?]

All:	42
Single:	29
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	508.627
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	6.27
LogP (Chemaxon):	2.82

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