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Chemical ID: 6185398

COc1ccc(cc1)C2(C[N+](=C3N2CCCCC3)c4ccc(cc4)OC)O

Chemical ID:

6185398

Name [?]:

8,10-bis(4-methoxyphenyl)-7-aza-10-azoniabicyclo[5.3.0]dec-10-en-8-ol

SMILES [?]:

COc1ccc(cc1)C2(C[N+](=C3N2CCCCC3)c4ccc(cc4)OC)O

InChi [?]:

InChI=1/C22H27N2O3/c1-26-19-11-7-17(8-12-19)22(25)16-23(18-9-13-20(27-2)14-10-18)21-6-4-3-5-15-24(21)22/h7-14,25H,3-6,15-16H2,1-2H3/q+1

InChi Info:

AuxInfo=1/0/N:1,26,16,17,15,18,5,7,20,24,4,8,21,23,14,10,6,19,3,22,12,9,11,13,27,2,25/E:(7,8)(9,10)(11,12)(13,14)/CRV:23+1/rA:27cCOCCCCCCCCN+CNCCCCCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s9s12;s13;s14;s15;s16;s12s17;s11;s19;d20;s21;d22;d19s23;s22;s25;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₇N₂O₃₊
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	1

ZAP Information [?]

Total:	-15.685
Area:	566.889
Solvation:	-29.8572
Coulombic:	-21.0056

Bond Count [?]

All:	30
Single:	23
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	367.461
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.15
LogP (Chemaxon):	1.18

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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