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Chemical ID: 4916780

CCC(=C(c1ccccc1)c2ccc(cc2)OCC[N+](C)(C)C)c3ccccc3

Chemical ID:

4916780

Name [?]:

2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl-trimethyl-ammonium

SMILES [?]:

CCC(=C(c1ccccc1)c2ccc(cc2)OCC[N+](C)(C)C)c3ccccc3

InChi [?]:

InChI=1/C27H32NO/c1-5-26(22-12-8-6-9-13-22)27(23-14-10-7-11-15-23)24-16-18-25(19-17-24)29-21-20-28(2,3)4/h6-19H,5,20-21H2,1-4H3/q+1

InChi Info:

AuxInfo=1/0/N:1,21,22,23,2,27,8,26,28,7,9,25,29,6,10,12,16,13,15,19,18,24,5,11,14,3,4,20,17/E:(2,3,4)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:28+1/rA:29nCCCCCCCCCCCCCCCCOCCN+CCCCCCCCC/rB:s1;s2;w3;s4;s5;d6;s7;d8;d5s9;s4;s11;d12;s13;d14;d11s15;s14;s17;s18;s19;s20;s20;s20;s3;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₂NO+
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	-13.6144
Area:	623.79
Solvation:	-29.2092
Coulombic:	9.96192

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	386.549
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	5.83
LogP (Chemaxon):	1.71

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