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Chemical ID: 4259970

CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3ccccc3

Chemical ID:

4259970

Name [?]:

[4-[(4-diethylaminophenyl)-phenyl-methylene]-1-cyclohexa-2,5-dienylidene]-diethyl-ammonium

SMILES [?]:

CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3ccccc3

InChi [?]:

InChI=1/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1

InChi Info:

AuxInfo=1/0/N:1,5,19,21,2,4,18,20,27,26,28,25,29,8,10,14,23,7,11,15,22,24,9,13,6,16,12,3,17/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(14,15,16,17)(18,19,20,21)(23,24)(25,26)(28,29)/CRV:29+1/rA:29nCCNCCCCCCCCCCCCCN+CCCCCCCCCCCC/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;d12;s13;d14;s15;d16;s17;s18;s17;s20;s16;s13d22;s12;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₃N₂₊
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	-10.9011
Area:	652.607
Solvation:	-27.2162
Coulombic:	9.69628

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	385.564
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	6.96
LogP (Chemaxon):	3.67

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value