ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5657100

CCOc1ccc(cc1OCC)CC2c3cc(c(cc3CCN2C(=O)C[NH+](C)C(C)C)OCC)OCC

Chemical ID:

5657100

Name [?]:

[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]carbonylmethyl-isopropyl-methyl-ammonium

SMILES [?]:

CCOc1ccc(cc1OCC)CC2c3cc(c(cc3CCN2C(=O)C[NH+](C)C(C)C)OCC)OCC

InChi [?]:

InChI=1/C30H44N2O5/c1-8-34-26-13-12-22(17-27(26)35-9-2)16-25-24-19-29(37-11-4)28(36-10-3)18-23(24)14-15-32(25)30(33)20-31(7)21(5)6/h12-13,17-19,21,25H,8-11,14-16,20H2,1-7H3/p+1

InChi Info:

AuxInfo=1/1/N:1,12,34,37,30,31,28,2,11,33,36,6,5,21,22,13,8,19,16,26,29,7,20,15,14,4,9,18,17,24,27,23,25,3,10,32,35/E:(5,6)/rA:37cCCOCCCCCCOCCCCCCCCCCCCNCOCN+CCCCOCCOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;s13;s14;s15;d16;s17;d18;d15s19;s20;s21;s14s22;s23;d24;s24;s26;s27;s27;s29;s29;s18;s32;s33;s17;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₄₅N₂O₅₊
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	2

ZAP Information [?]

Total:	-21.6102
Area:	710.193
Solvation:	-39.365
Coulombic:	-12.6015

Bond Count [?]

All:	39
Single:	32
Double:	7
Rotors:	14
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	513.689
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.6
LogP (Chemaxon):	4.3

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